N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C70H56Cl3F9N30O6 — CID 158208679

IUPACN-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCC)c1
InChIInChI=1S/C25H22ClF3N10O2.C23H18ClF3N10O2.C22H16ClF3N10O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-4-29-20(38)15-9-13(28-3)8-12(2)18(15)31-21(39)17-10-14(11-36-34-22(32-35-36)23(25,26)27)33-37(17)19-16(24)6-5-7-30-19;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);5-10H,4,11H2,1-2H3,(H,29,38)(H,31,39);4-9H,10H2,1,3H3,(H,28,37)(H,30,38)
InChIKeyGBULEFMTWAFAMB-UHFFFAOYSA-N
MW1690.76 g/mol
LogP11.90
Rot. Bonds19

About N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 158208679) has the molecular formula C70H56Cl3F9N30O6 and a molecular weight of 1690.76 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID158208679
Molecular FormulaC70H56Cl3F9N30O6
Molecular Weight1690.76 g/mol
Exact Mass1688.39
IUPAC NameN-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCC)c1
InChIInChI=1S/C25H22ClF3N10O2.C23H18ClF3N10O2.C22H16ClF3N10O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-4-29-20(38)15-9-13(28-3)8-12(2)18(15)31-21(39)17-10-14(11-36-34-22(32-35-36)23(25,26)27)33-37(17)19-16(24)6-5-7-30-19;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);5-10H,4,11H2,1-2H3,(H,29,38)(H,31,39);4-9H,10H2,1,3H3,(H,28,37)(H,30,38)
InChIKeyGBULEFMTWAFAMB-UHFFFAOYSA-N
XLogP11.90
TPSA410.61 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.76
LogP ≤ 511.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Tetraniliprole
CID 56602311
N-[4-Benzoylamino-2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 18446926
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46220549
2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(4,4,4-trifluorobutan-2-ylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46243978
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-3-carboxamide
CID 46243979
2-(3-chloropyridin-2-yl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-3-carboxamide
CID 46243980
2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-5-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pyrazole-3-carboxamide
CID 46244056
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46244059
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46245111
N-(2-carbamoyl-4-chloro-6-methylphenyl)-2-(3-chloropyridin-2-yl)-5-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46245112
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46245190
2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46245191

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 158208679) is N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NCC)c1.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is GBULEFMTWAFAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N10O2.C23H18ClF3N10O2.C22H16ClF3N10O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-4-29-20(38)15-9-13(28-3)8-12(2)18(15)31-21(39)17-10-14(11-36-34-22(32-35-36)23(25,26)27)33-37(17)19-16(24)6-5-7-30-19;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);5-10H,4,11H2,1-2H3,(H,29,38)(H,31,39);4-9H,10H2,1,3H3,(H,28,37)(H,30,38).
What are the key properties of N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 1690.76 g/mol, XLogP of 11.90, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 158208679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).