N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21F3N4O — CID 4087808

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)19-13-18(16-9-5-2-6-10-16)28-20-17(14-27-29(19)20)21(30)26-12-11-15-7-3-1-4-8-15/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,26,30)
InChIKeyJCIXILKGRADTDQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.04
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4087808) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4087808
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)19-13-18(16-9-5-2-6-10-16)28-20-17(14-27-29(19)20)21(30)26-12-11-15-7-3-1-4-8-15/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,26,30)
InChIKeyJCIXILKGRADTDQ-UHFFFAOYSA-N
XLogP5.04
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3262968
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6945421
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1365389
5-(4-propan-2-ylphenyl)-N-(2-sulfanylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19457724
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4261634
7-(difluoromethyl)-5-phenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5074183
5,7-diphenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171981655
N-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140768
N-(2-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122174343
N-benzyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1113908
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4087808) is N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCCC1=CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JCIXILKGRADTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)19-13-18(16-9-5-2-6-10-16)28-20-17(14-27-29(19)20)21(30)26-12-11-15-7-3-1-4-8-15/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,26,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4087808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).