N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H15BrClF3N6O — CID 19287087

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15BrClF3N6O/c22-13-10-31(9-12-3-1-2-4-14(12)23)30-19(13)28-20(33)16-8-18-27-15(11-5-6-11)7-17(21(24,25)26)32(18)29-16/h1-4,7-8,10-11H,5-6,9H2,(H,28,30,33)
InChIKeyAKCYMPBANNUAML-UHFFFAOYSA-N
MW539.74 g/mol
LogP5.54
Rot. Bonds5

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19287087) has the molecular formula C21H15BrClF3N6O and a molecular weight of 539.74 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19287087
Molecular FormulaC21H15BrClF3N6O
Molecular Weight539.74 g/mol
Exact Mass538.01
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15BrClF3N6O/c22-13-10-31(9-12-3-1-2-4-14(12)23)30-19(13)28-20(33)16-8-18-27-15(11-5-6-11)7-17(21(24,25)26)32(18)29-16/h1-4,7-8,10-11H,5-6,9H2,(H,28,30,33)
InChIKeyAKCYMPBANNUAML-UHFFFAOYSA-N
XLogP5.54
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19392813
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287409
N-(1-benzyl-1,2,4-triazol-3-yl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447477
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19345547
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394788
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287408
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519764
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]-2,2,2-trifluoroacetamide
CID 19287096
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267965
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19284450

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19287087) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is AKCYMPBANNUAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClF3N6O/c22-13-10-31(9-12-3-1-2-4-14(12)23)30-19(13)28-20(33)16-8-18-27-15(11-5-6-11)7-17(21(24,25)26)32(18)29-16/h1-4,7-8,10-11H,5-6,9H2,(H,28,30,33).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 539.74 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19287087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).