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

C22H16ClF3N10O2 — CID 58559392

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1
InChIInChI=1S/C22H16ClF3N10O2/c1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-21(22(24,25)26)31-33-34-35)32-36(16)18-15(23)5-4-6-29-18/h4-9H,10H2,1,3H3,(H,28,37)(H,30,38)
InChIKeyNSZOHMBABVKSDJ-UHFFFAOYSA-N
MW544.89 g/mol
LogP3.45
Rot. Bonds6

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

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58559392) has the molecular formula C22H16ClF3N10O2 and a molecular weight of 544.89 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID58559392
Molecular FormulaC22H16ClF3N10O2
Molecular Weight544.89 g/mol
Exact Mass544.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1
InChIInChI=1S/C22H16ClF3N10O2/c1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-21(22(24,25)26)31-33-34-35)32-36(16)18-15(23)5-4-6-29-18/h4-9H,10H2,1,3H3,(H,28,37)(H,30,38)
InChIKeyNSZOHMBABVKSDJ-UHFFFAOYSA-N
XLogP3.45
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58559392) is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is NSZOHMBABVKSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N10O2/c1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-21(22(24,25)26)31-33-34-35)32-36(16)18-15(23)5-4-6-29-18/h4-9H,10H2,1,3H3,(H,28,37)(H,30,38).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 544.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58559392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).