(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C31H29BrF3N5O — CID 135414186

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H29BrF3N5O/c32-24-13-11-21(12-14-24)26-19-27(31(33,34)35)40-29(37-26)25(20-36-40)30(41)39-17-15-38(16-18-39)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,26-28,37H,15-19H2
InChIKeyKPVXDWJIGIZDFC-UHFFFAOYSA-N
MW624.51 g/mol
LogP6.85
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 135414186) has the molecular formula C31H29BrF3N5O and a molecular weight of 624.51 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID135414186
Molecular FormulaC31H29BrF3N5O
Molecular Weight624.51 g/mol
Exact Mass623.15
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H29BrF3N5O/c32-24-13-11-21(12-14-24)26-19-27(31(33,34)35)40-29(37-26)25(20-36-40)30(41)39-17-15-38(16-18-39)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,26-28,37H,15-19H2
InChIKeyKPVXDWJIGIZDFC-UHFFFAOYSA-N
XLogP6.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.51
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1038301
[(5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1042206
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
(5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135593645
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
(5S,7S)-5-(4-bromophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013662
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135931272
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1223603
ethyl 4-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 136853731
(5R,7R)-5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127618
(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136900088
(4-benzhydrylpiperazin-1-yl)-[(5R,7R)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136748146

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 135414186) is (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is KPVXDWJIGIZDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrF3N5O/c32-24-13-11-21(12-14-24)26-19-27(31(33,34)35)40-29(37-26)25(20-36-40)30(41)39-17-15-38(16-18-39)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,26-28,37H,15-19H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 624.51 g/mol, XLogP of 6.85, 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-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 135414186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).