(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C25H25F3N4O — CID 136507293

IUPAC(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1ccccc1)C[C@H]2C(F)(F)F)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)22-14-21(19-9-5-2-6-10-19)30-23-20(15-29-32(22)23)24(33)31-12-11-18(16-31)13-17-7-3-1-4-8-17/h1-10,15,18,21-22,30H,11-14,16H2/t18?,21?,22-/m0/s1
InChIKeyJRNOKBAIGYPKPE-UDJZJCJKSA-N
MW454.50 g/mol
LogP5.25
Rot. Bonds4

About (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 136507293) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID136507293
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1ccccc1)C[C@H]2C(F)(F)F)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)22-14-21(19-9-5-2-6-10-19)30-23-20(15-29-32(22)23)24(33)31-12-11-18(16-31)13-17-7-3-1-4-8-17/h1-10,15,18,21-22,30H,11-14,16H2/t18?,21?,22-/m0/s1
InChIKeyJRNOKBAIGYPKPE-UDJZJCJKSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137097479
(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135414186
[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3143676
(7S)-N-(2-morpholin-4-ylethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137203662
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986
3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148932791
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1223603
(7R)-N-[2-(4-tert-butylphenyl)ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507359
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
CID 147516970
(5R,7S)-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135878976

Frequently Asked Questions

What is the IUPAC name of (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 136507293) is (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1ccccc1)C[C@H]2C(F)(F)F)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is JRNOKBAIGYPKPE-UDJZJCJKSA-N. The full InChI is InChI=1S/C25H25F3N4O/c26-25(27,28)22-14-21(19-9-5-2-6-10-19)30-23-20(15-29-32(22)23)24(33)31-12-11-18(16-31)13-17-7-3-1-4-8-17/h1-10,15,18,21-22,30H,11-14,16H2/t18?,21?,22-/m0/s1.
What are the key properties of (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 454.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 136507293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).