N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C27H30ClF3N4O2 — CID 141361770

IUPACN-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)CCCC(C)C)c1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C27H30ClF3N4O2/c1-16(2)9-8-10-18(4)33-25(36)21-14-19(28)13-17(3)23(21)34-26(37)22-15-32-35(24(22)27(29,30)31)20-11-6-5-7-12-20/h5-7,11-16,18H,8-10H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyJHLYGSMXAGGEEW-UHFFFAOYSA-N
MW535.01 g/mol
LogP7.05
Rot. Bonds9

About N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 141361770) has the molecular formula C27H30ClF3N4O2 and a molecular weight of 535.01 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID141361770
Molecular FormulaC27H30ClF3N4O2
Molecular Weight535.01 g/mol
Exact Mass534.20
IUPAC NameN-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)CCCC(C)C)c1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C27H30ClF3N4O2/c1-16(2)9-8-10-18(4)33-25(36)21-14-19(28)13-17(3)23(21)34-26(37)22-15-32-35(24(22)27(29,30)31)20-11-6-5-7-12-20/h5-7,11-16,18H,8-10H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyJHLYGSMXAGGEEW-UHFFFAOYSA-N
XLogP7.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 141361770) is N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)CCCC(C)C)c1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JHLYGSMXAGGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O2/c1-16(2)9-8-10-18(4)33-25(36)21-14-19(28)13-17(3)23(21)34-26(37)22-15-32-35(24(22)27(29,30)31)20-11-6-5-7-12-20/h5-7,11-16,18H,8-10H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 535.01 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(6-methylheptan-2-ylcarbamoyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 141361770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).