(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H21F3N4O — CID 1429906

IUPAC(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2
InChIInChI=1S/C19H21F3N4O/c1-10-4-3-5-11(2)17(10)24-18(27)14-9-16-23-13(12-6-7-12)8-15(19(20,21)22)26(16)25-14/h3-5,9,12-13,15,23H,6-8H2,1-2H3,(H,24,27)/t13-,15+/m0/s1
InChIKeyVMTLDEFSMWYOQD-DZGCQCFKSA-N
MW378.40 g/mol
LogP4.45
Rot. Bonds3

About (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1429906) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1429906
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2
InChIInChI=1S/C19H21F3N4O/c1-10-4-3-5-11(2)17(10)24-18(27)14-9-16-23-13(12-6-7-12)8-15(19(20,21)22)26(16)25-14/h3-5,9,12-13,15,23H,6-8H2,1-2H3,(H,24,27)/t13-,15+/m0/s1
InChIKeyVMTLDEFSMWYOQD-DZGCQCFKSA-N
XLogP4.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429902
5-cyclopropyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5193410
(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 845440
(5S,7R)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429976
(5R,7S)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429981
(5S,7R)-N-(2,6-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772317
(5S,7R)-5-cyclopropyl-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963389
(5R,7S)-5-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853436
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
ethyl 2-[[(5R,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136670395
(5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-N-[(2S)-2-(3,4,5-trimethylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963787
(5S,7R)-5-cyclopropyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963552

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1429906) is (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2.
What is the InChIKey of (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VMTLDEFSMWYOQD-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-10-4-3-5-11(2)17(10)24-18(27)14-9-16-23-13(12-6-7-12)8-15(19(20,21)22)26(16)25-14/h3-5,9,12-13,15,23H,6-8H2,1-2H3,(H,24,27)/t13-,15+/m0/s1.
What are the key properties of (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1429906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).