N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H17ClF4N6O — CID 19345547

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF4N6O/c1-11-6-19(31-32(11)10-13-4-5-14(24)7-15(13)23)29-21(34)17-9-20-28-16(12-2-3-12)8-18(22(25,26)27)33(20)30-17/h4-9,12H,2-3,10H2,1H3,(H,29,31,34)
InChIKeyVDKQTHIKEJOHLK-UHFFFAOYSA-N
MW492.86 g/mol
LogP5.22
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19345547) has the molecular formula C22H17ClF4N6O and a molecular weight of 492.86 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19345547
Molecular FormulaC22H17ClF4N6O
Molecular Weight492.86 g/mol
Exact Mass492.11
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF4N6O/c1-11-6-19(31-32(11)10-13-4-5-14(24)7-15(13)23)29-21(34)17-9-20-28-16(12-2-3-12)8-18(22(25,26)27)33(20)30-17/h4-9,12H,2-3,10H2,1H3,(H,29,31,34)
InChIKeyVDKQTHIKEJOHLK-UHFFFAOYSA-N
XLogP5.22
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335376
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19392813
5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447361
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287087
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19339671
5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19411368
5-(5-ethylthiophen-2-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19411366
5-cyclopropyl-N-(1-ethyl-5-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394331
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135776460
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19393196
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394009
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19345547) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VDKQTHIKEJOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N6O/c1-11-6-19(31-32(11)10-13-4-5-14(24)7-15(13)23)29-21(34)17-9-20-28-16(12-2-3-12)8-18(22(25,26)27)33(20)30-17/h4-9,12H,2-3,10H2,1H3,(H,29,31,34).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 492.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19345547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).