[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H26F3N5O — CID 3680463

IUPAC[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H26F3N5O/c1-19-6-3-9-22(16-19)35-25(18-23(31-35)24-10-5-11-32(24)2)26(36)34-14-12-33(13-15-34)21-8-4-7-20(17-21)27(28,29)30/h3-11,16-18H,12-15H2,1-2H3
InChIKeyPLDGMQYRDVBUMQ-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.17
Rot. Bonds4

About [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3680463) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3680463
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H26F3N5O/c1-19-6-3-9-22(16-19)35-25(18-23(31-35)24-10-5-11-32(24)2)26(36)34-14-12-33(13-15-34)21-8-4-7-20(17-21)27(28,29)30/h3-11,16-18H,12-15H2,1-2H3
InChIKeyPLDGMQYRDVBUMQ-UHFFFAOYSA-N
XLogP5.17
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
3-(1-ME-1H-Pyrrol-2-YL)-N'-(3-PH-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 6900541
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(1H-indol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646200
N-(4-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 52942123
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
N'-(4-Fluorobenzylidene)-5-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-3-carbohydrazide
CID 9594599
3-Methyl-5-(4-methylphenyl)-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 662284
N-(5-Isoquinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 9908720
N-(5-Quinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 10430847
N-benzyl-3-[(4-methyl-3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11502159

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3680463) is [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1cccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is PLDGMQYRDVBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-19-6-3-9-22(16-19)35-25(18-23(31-35)24-10-5-11-32(24)2)26(36)34-14-12-33(13-15-34)21-8-4-7-20(17-21)27(28,29)30/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 493.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3680463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).