(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C32H32F3N5O — CID 4523414

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1
InChIInChI=1S/C32H32F3N5O/c1-22-12-14-23(15-13-22)26-20-28(32(33,34)35)40-29(36-26)21-27(37-40)31(41)39-18-16-38(17-19-39)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,26,28,30,36H,16-20H2,1H3
InChIKeySZQXHLKSXDMJKW-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.40
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 4523414) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID4523414
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1
InChIInChI=1S/C32H32F3N5O/c1-22-12-14-23(15-13-22)26-20-28(32(33,34)35)40-29(36-26)21-27(37-40)31(41)39-18-16-38(17-19-39)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,26,28,30,36H,16-20H2,1H3
InChIKeySZQXHLKSXDMJKW-UHFFFAOYSA-N
XLogP6.40
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
CID 2981585
5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3200320
4-(6-fluoroindolin-1-yl)-N-(4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)piperidine-1-carboxamide
CID 71657549
6-[2-(4-Fluorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 135523986
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0008875
CID 155424234
US12409171, Name RG-0014060
CID 155424286
N-[3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424329
US12409171, Name RG-0014139
CID 155424551
US12409171, Name RG-0014058
CID 155424554

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 4523414) is (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is SZQXHLKSXDMJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-22-12-14-23(15-13-22)26-20-28(32(33,34)35)40-29(36-26)21-27(37-40)31(41)39-18-16-38(17-19-39)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,26,28,30,36H,16-20H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 559.64 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 4523414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).