N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide

C18H13Cl2F2N3O2 — CID 24559598

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H13Cl2F2N3O2/c19-14-4-2-1-3-11(14)9-25-10-12(8-23-25)17(26)24-13-5-6-16(15(20)7-13)27-18(21)22/h1-8,10,18H,9H2,(H,24,26)
InChIKeyQISVYTPXKWVBKA-UHFFFAOYSA-N
MW412.22 g/mol
LogP5.09
Rot. Bonds6

About N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 24559598) has the molecular formula C18H13Cl2F2N3O2 and a molecular weight of 412.22 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
PubChem CID24559598
Molecular FormulaC18H13Cl2F2N3O2
Molecular Weight412.22 g/mol
Exact Mass411.04
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C18H13Cl2F2N3O2/c19-14-4-2-1-3-11(14)9-25-10-12(8-23-25)17(26)24-13-5-6-16(15(20)7-13)27-18(21)22/h1-8,10,18H,9H2,(H,24,26)
InChIKeyQISVYTPXKWVBKA-UHFFFAOYSA-N
XLogP5.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.22
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide (CID 24559598) is N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide is O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is QISVYTPXKWVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O2/c19-14-4-2-1-3-11(14)9-25-10-12(8-23-25)17(26)24-13-5-6-16(15(20)7-13)27-18(21)22/h1-8,10,18H,9H2,(H,24,26).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 412.22 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24559598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).