N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H15ClF2N4O — CID 1307140

IUPACN-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H15ClF2N4O/c1-12-2-4-13(5-3-12)17-10-18(19(23)24)28-20(27-17)16(11-25-28)21(29)26-15-8-6-14(22)7-9-15/h2-11,19H,1H3,(H,26,29)
InChIKeyLLVQUYKGHJEGBV-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.55
Rot. Bonds4

About N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1307140) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1307140
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H15ClF2N4O/c1-12-2-4-13(5-3-12)17-10-18(19(23)24)28-20(27-17)16(11-25-28)21(29)26-15-8-6-14(22)7-9-15/h2-11,19H,1H3,(H,26,29)
InChIKeyLLVQUYKGHJEGBV-UHFFFAOYSA-N
XLogP5.55
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1307140) is N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LLVQUYKGHJEGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-12-2-4-13(5-3-12)17-10-18(19(23)24)28-20(27-17)16(11-25-28)21(29)26-15-8-6-14(22)7-9-15/h2-11,19H,1H3,(H,26,29).
What are the key properties of N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1307140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).