N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C43H38BrCl2F6N9O2 — CID 88861330

IUPACN-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC1(C)CN=C(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1.CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C25H24F6N4.C18H14BrCl2N5O2/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-14H,15-16H2,1-2H3,(H2,32,33,35);3-8H,1-2H3,(H,22,27)(H,24,28)/b13-7+,14-8+;
InChIKeyIBEHKRHISGKICS-IOJPAMHKSA-N
MW977.64 g/mol
LogP10.64
Rot. Bonds9

About N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88861330) has the molecular formula C43H38BrCl2F6N9O2 and a molecular weight of 977.64 g/mol. Its IUPAC name is N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID88861330
Molecular FormulaC43H38BrCl2F6N9O2
Molecular Weight977.64 g/mol
Exact Mass975.16
IUPAC NameN-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC1(C)CN=C(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1.CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C25H24F6N4.C18H14BrCl2N5O2/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-14H,15-16H2,1-2H3,(H2,32,33,35);3-8H,1-2H3,(H,22,27)(H,24,28)/b13-7+,14-8+;
InChIKeyIBEHKRHISGKICS-IOJPAMHKSA-N
XLogP10.64
TPSA137.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.64
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

Chlorantraniliprole
CID 11271640
Cyantraniliprole
CID 11578610
2-[3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazol-5-yl]-6-chloro-3,8-dimethyl-4(3H)-quinazolinone
CID 10115786
N-[2-(Aminocarbonyl)-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide
CID 90367673
4-(1H)-Quinazolinone, 2-(3-bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazol-5-yl)-6-chloro-8-methyl-
CID 135564546
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10298587
N-[4-Chloro-2-methyl-6-[[(1-methylethyl)amino]carbonyl]-phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 11228424
N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 11511169
3-Desbromo-3-chloro-Chlorantraniliprole
CID 11647840
3-bromo-N-[4-chloro-2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide
CID 11663488
3-chloro-N-[4-chloro-2-methyl-6-[[(1-methylethyl)amino]-carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide
CID 23154316
3-bromo-N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 44443741

Frequently Asked Questions

What is the IUPAC name of N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 88861330) is N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CC1(C)CN=C(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1.CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is IBEHKRHISGKICS-IOJPAMHKSA-N. The full InChI is InChI=1S/C25H24F6N4.C18H14BrCl2N5O2/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-14H,15-16H2,1-2H3,(H2,32,33,35);3-8H,1-2H3,(H,22,27)(H,24,28)/b13-7+,14-8+;.
What are the key properties of N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 977.64 g/mol, XLogP of 10.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine;3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88861330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).