5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C15H13F3N3O2- — CID 4099912

IUPAC5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)[O-])cc3N2)cc1
InChIInChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-5,7,10,12,19H,6H2,1H3,(H,22,23)/p-1
InChIKeyQAMKCWLSDIAWSU-UHFFFAOYSA-M
MW324.28 g/mol
LogP2.22
Rot. Bonds2

About 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4099912) has the molecular formula C15H13F3N3O2- and a molecular weight of 324.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4099912
Molecular FormulaC15H13F3N3O2-
Molecular Weight324.28 g/mol
Exact Mass324.10
IUPAC Name5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)[O-])cc3N2)cc1
InChIInChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-5,7,10,12,19H,6H2,1H3,(H,22,23)/p-1
InChIKeyQAMKCWLSDIAWSU-UHFFFAOYSA-M
XLogP2.22
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612
3-Bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2872378
1-Benzyl-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168271053
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
1-[(4-Acetylphenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168278286
5-[(4-Methylbenzoyl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 168278836
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Methylbenzoyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 168282149

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4099912) is 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)[O-])cc3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is QAMKCWLSDIAWSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)21-13(19-10)7-11(20-21)14(22)23/h2-5,7,10,12,19H,6H2,1H3,(H,22,23)/p-1.
What are the key properties of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 324.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4099912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).