N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H18Cl2F2N6O — CID 995968

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5c(Cl)cccc5Cl)c4)c3n2)cc1
InChIInChI=1S/C25H18Cl2F2N6O/c1-14-5-7-15(8-6-14)21-9-22(23(28)29)35-24(33-21)17(11-31-35)25(36)32-16-10-30-34(12-16)13-18-19(26)3-2-4-20(18)27/h2-12,23H,13H2,1H3,(H,32,36)
InChIKeyGBGJIMHMEKQKGA-UHFFFAOYSA-N
MW527.36 g/mol
LogP6.45
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995968) has the molecular formula C25H18Cl2F2N6O and a molecular weight of 527.36 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID995968
Molecular FormulaC25H18Cl2F2N6O
Molecular Weight527.36 g/mol
Exact Mass526.09
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5c(Cl)cccc5Cl)c4)c3n2)cc1
InChIInChI=1S/C25H18Cl2F2N6O/c1-14-5-7-15(8-6-14)21-9-22(23(28)29)35-24(33-21)17(11-31-35)25(36)32-16-10-30-34(12-16)13-18-19(26)3-2-4-20(18)27/h2-12,23H,13H2,1H3,(H,32,36)
InChIKeyGBGJIMHMEKQKGA-UHFFFAOYSA-N
XLogP6.45
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 70496411
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899752
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
CID 46899938
5-amino-N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063100
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-amino-N-[3-(2,5-dichlorophenyl)-1-methyl-1H-pyrazol-4-yl]-
CID 58063117
5-amino-N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063121
5-amino-N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063225
N-[3-(5-chloro-2-methylsulfanylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66846993
N-[3-(5-chloro-2-cyclopropylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851323
N-[3-(2,5-dichlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496595
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71459077

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995968) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5c(Cl)cccc5Cl)c4)c3n2)cc1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GBGJIMHMEKQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N6O/c1-14-5-7-15(8-6-14)21-9-22(23(28)29)35-24(33-21)17(11-31-35)25(36)32-16-10-30-34(12-16)13-18-19(26)3-2-4-20(18)27/h2-12,23H,13H2,1H3,(H,32,36).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.36 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).