N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H14Cl2F3N7O — CID 19460034

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H14Cl2F3N7O/c24-14-4-1-13(17(25)7-14)10-34-11-29-23(33-34)32-22(36)16-9-30-35-19(20(27)28)8-18(31-21(16)35)12-2-5-15(26)6-3-12/h1-9,11,20H,10H2,(H,32,33,36)
InChIKeyXMMZQARMHNCEQX-UHFFFAOYSA-N
MW532.31 g/mol
LogP5.67
Rot. Bonds6

About N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19460034) has the molecular formula C23H14Cl2F3N7O and a molecular weight of 532.31 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19460034
Molecular FormulaC23H14Cl2F3N7O
Molecular Weight532.31 g/mol
Exact Mass531.06
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C23H14Cl2F3N7O/c24-14-4-1-13(17(25)7-14)10-34-11-29-23(33-34)32-22(36)16-9-30-35-19(20(27)28)8-18(31-21(16)35)12-2-5-15(26)6-3-12/h1-9,11,20H,10H2,(H,32,33,36)
InChIKeyXMMZQARMHNCEQX-UHFFFAOYSA-N
XLogP5.67
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.31
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17021852
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459839
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416383
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459991
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
7-(difluoromethyl)-N-ethyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460100
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416364
N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995374
7-(difluoromethyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460112
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19460034) is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XMMZQARMHNCEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N7O/c24-14-4-1-13(17(25)7-14)10-34-11-29-23(33-34)32-22(36)16-9-30-35-19(20(27)28)8-18(31-21(16)35)12-2-5-15(26)6-3-12/h1-9,11,20H,10H2,(H,32,33,36).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.31 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19460034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).