N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C23H22Cl2F3N5O3 — CID 71467304

IUPACN-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCC(C)C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C23H22Cl2F3N5O3/c1-12(2)10-30-21(34)15-8-14(24)7-13(3)19(15)31-22(35)17-9-18(36-11-23(26,27)28)32-33(17)20-16(25)5-4-6-29-20/h4-9,12H,10-11H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCOJVOMMPTPEDHU-UHFFFAOYSA-N
MW544.36 g/mol
LogP5.46
Rot. Bonds8

About N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 71467304) has the molecular formula C23H22Cl2F3N5O3 and a molecular weight of 544.36 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID71467304
Molecular FormulaC23H22Cl2F3N5O3
Molecular Weight544.36 g/mol
Exact Mass543.11
IUPAC NameN-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCC(C)C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C23H22Cl2F3N5O3/c1-12(2)10-30-21(34)15-8-14(24)7-13(3)19(15)31-22(35)17-9-18(36-11-23(26,27)28)32-33(17)20-16(25)5-4-6-29-20/h4-9,12H,10-11H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCOJVOMMPTPEDHU-UHFFFAOYSA-N
XLogP5.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.36
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 139400973
N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71812878
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361768
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11851760
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
5-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
CID 58057053

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 71467304) is N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCC(C)C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is COJVOMMPTPEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N5O3/c1-12(2)10-30-21(34)15-8-14(24)7-13(3)19(15)31-22(35)17-9-18(36-11-23(26,27)28)32-33(17)20-16(25)5-4-6-29-20/h4-9,12H,10-11H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 544.36 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 71467304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).