(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H21F3N6O — CID 1141613

IUPAC(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H21F3N6O/c1-12-14(11-28(2)26-12)10-24-19(30)16-9-18-25-15(13-6-4-3-5-7-13)8-17(20(21,22)23)29(18)27-16/h3-7,9,11,15,17,25H,8,10H2,1-2H3,(H,24,30)/t15-,17-/m0/s1
InChIKeyLJOYNDBBBDAMAC-RDJZCZTQSA-N
MW418.42 g/mol
LogP3.52
Rot. Bonds4

About (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1141613) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1141613
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C20H21F3N6O/c1-12-14(11-28(2)26-12)10-24-19(30)16-9-18-25-15(13-6-4-3-5-7-13)8-17(20(21,22)23)29(18)27-16/h3-7,9,11,15,17,25H,8,10H2,1-2H3,(H,24,30)/t15-,17-/m0/s1
InChIKeyLJOYNDBBBDAMAC-RDJZCZTQSA-N
XLogP3.52
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141586
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126619
(5S,7S)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165873
5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
5-(4-methylphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134040
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002666
(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136857118
(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127650
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3608014

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1141613) is (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2.
What is the InChIKey of (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LJOYNDBBBDAMAC-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-12-14(11-28(2)26-12)10-24-19(30)16-9-18-25-15(13-6-4-3-5-7-13)8-17(20(21,22)23)29(18)27-16/h3-7,9,11,15,17,25H,8,10H2,1-2H3,(H,24,30)/t15-,17-/m0/s1.
What are the key properties of (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1141613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).