2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C31H30F3N3O — CID 149098089

IUPAC2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(Cc1ccc(C2CCCCC2)cc1)c1cnn2c1NC(c1ccc3ccccc3c1)CC2C(F)(F)F
InChIInChI=1S/C31H30F3N3O/c32-31(33,34)29-18-27(25-15-14-22-8-4-5-9-24(22)17-25)36-30-26(19-35-37(29)30)28(38)16-20-10-12-23(13-11-20)21-6-2-1-3-7-21/h4-5,8-15,17,19,21,27,29,36H,1-3,6-7,16,18H2
InChIKeyQTZSLJQRVZWIHZ-UHFFFAOYSA-N
MW517.60 g/mol
LogP8.17
Rot. Bonds5

About 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 149098089) has the molecular formula C31H30F3N3O and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID149098089
Molecular FormulaC31H30F3N3O
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(Cc1ccc(C2CCCCC2)cc1)c1cnn2c1NC(c1ccc3ccccc3c1)CC2C(F)(F)F
InChIInChI=1S/C31H30F3N3O/c32-31(33,34)29-18-27(25-15-14-22-8-4-5-9-24(22)17-25)36-30-26(19-35-37(29)30)28(38)16-20-10-12-23(13-11-20)21-6-2-1-3-7-21/h4-5,8-15,17,19,21,27,29,36H,1-3,6-7,16,18H2
InChIKeyQTZSLJQRVZWIHZ-UHFFFAOYSA-N
XLogP8.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127594
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013245
(5R,7R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936025
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
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
1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(4-fluorophenoxy)phenyl]propan-1-one
CID 161321015
2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160773868
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 159265968
(7R)-N-[2-(4-tert-butylphenyl)ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507359

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 149098089) is 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is O=C(Cc1ccc(C2CCCCC2)cc1)c1cnn2c1NC(c1ccc3ccccc3c1)CC2C(F)(F)F.
What is the InChIKey of 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is QTZSLJQRVZWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O/c32-31(33,34)29-18-27(25-15-14-22-8-4-5-9-24(22)17-25)36-30-26(19-35-37(29)30)28(38)16-20-10-12-23(13-11-20)21-6-2-1-3-7-21/h4-5,8-15,17,19,21,27,29,36H,1-3,6-7,16,18H2.
What are the key properties of 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 517.60 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 149098089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).