1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C26H22ClF3N8O2 — CID 58507497

IUPAC1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N8O2/c1-14(2)32-24(39)18-9-16(11-31)8-15(3)23(18)33-25(40)21-10-17(12-37-13-22(34-36-37)26(28,29)30)35-38(21)20-7-5-4-6-19(20)27/h4-10,13-14H,12H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyGENXXMGHMKXQKV-UHFFFAOYSA-N
MW570.96 g/mol
LogP4.75
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507497) has the molecular formula C26H22ClF3N8O2 and a molecular weight of 570.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507497
Molecular FormulaC26H22ClF3N8O2
Molecular Weight570.96 g/mol
Exact Mass570.15
IUPAC Name1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N8O2/c1-14(2)32-24(39)18-9-16(11-31)8-15(3)23(18)33-25(40)21-10-17(12-37-13-22(34-36-37)26(28,29)30)35-38(21)20-7-5-4-6-19(20)27/h4-10,13-14H,12H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyGENXXMGHMKXQKV-UHFFFAOYSA-N
XLogP4.75
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.96
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507497) is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is GENXXMGHMKXQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N8O2/c1-14(2)32-24(39)18-9-16(11-31)8-15(3)23(18)33-25(40)21-10-17(12-37-13-22(34-36-37)26(28,29)30)35-38(21)20-7-5-4-6-19(20)27/h4-10,13-14H,12H2,1-3H3,(H,32,39)(H,33,40).
What are the key properties of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 570.96 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).