1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C26H18ClF7N8O2 — CID 58507191

IUPAC1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ccccc1Cl
InChIInChI=1S/C26H18ClF7N8O2/c1-13-7-14(10-35)8-16(22(43)36-2)21(13)37-23(44)19-9-15(39-42(19)18-6-4-3-5-17(18)27)11-41-12-20(38-40-41)24(28,25(29,30)31)26(32,33)34/h3-9,12H,11H2,1-2H3,(H,36,43)(H,37,44)
InChIKeyIXUVVURBFZBWQG-UHFFFAOYSA-N
MW642.92 g/mol
LogP5.25
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507191) has the molecular formula C26H18ClF7N8O2 and a molecular weight of 642.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507191
Molecular FormulaC26H18ClF7N8O2
Molecular Weight642.92 g/mol
Exact Mass642.11
IUPAC Name1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ccccc1Cl
InChIInChI=1S/C26H18ClF7N8O2/c1-13-7-14(10-35)8-16(22(43)36-2)21(13)37-23(44)19-9-15(39-42(19)18-6-4-3-5-17(18)27)11-41-12-20(38-40-41)24(28,25(29,30)31)26(32,33)34/h3-9,12H,11H2,1-2H3,(H,36,43)(H,37,44)
InChIKeyIXUVVURBFZBWQG-UHFFFAOYSA-N
XLogP5.25
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 55.25
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-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507191) is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is IXUVVURBFZBWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF7N8O2/c1-13-7-14(10-35)8-16(22(43)36-2)21(13)37-23(44)19-9-15(39-42(19)18-6-4-3-5-17(18)27)11-41-12-20(38-40-41)24(28,25(29,30)31)26(32,33)34/h3-9,12H,11H2,1-2H3,(H,36,43)(H,37,44).
What are the key properties of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 642.92 g/mol, XLogP of 5.25, 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-(methylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).