ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate

C27H31N3O3 — CID 46082358

IUPACethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)N3CCCCC3CC)cc2)n1
InChIInChI=1S/C27H31N3O3/c1-4-21-11-8-9-17-29(21)26(31)20-13-15-22(16-14-20)30-25(23-12-7-6-10-19(23)3)18-24(28-30)27(32)33-5-2/h6-7,10,12-16,18,21H,4-5,8-9,11,17H2,1-3H3
InChIKeyGNPOADSUYONKSV-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.43
Rot. Bonds6

About ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate

ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46082358) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID46082358
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)N3CCCCC3CC)cc2)n1
InChIInChI=1S/C27H31N3O3/c1-4-21-11-8-9-17-29(21)26(31)20-13-15-22(16-14-20)30-25(23-12-7-6-10-19(23)3)18-24(28-30)27(32)33-5-2/h6-7,10,12-16,18,21H,4-5,8-9,11,17H2,1-3H3
InChIKeyGNPOADSUYONKSV-UHFFFAOYSA-N
XLogP5.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089781
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
CID 46082552
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
4-(2-ethylpiperidine-1-carbonyl)-N-(2-methylphenyl)benzamide
CID 109048897
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
(2-ethylpiperidin-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111331478
(2-ethylazepan-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 71984061
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
(2-ethylpiperidin-1-yl)-(4-hydrazinylphenyl)methanone
CID 62242268
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (CID 46082358) is ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2C)n(-c2ccc(C(=O)N3CCCCC3CC)cc2)n1.
What is the InChIKey of ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is GNPOADSUYONKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-21-11-8-9-17-29(21)26(31)20-13-15-22(16-14-20)30-25(23-12-7-6-10-19(23)3)18-24(28-30)27(32)33-5-2/h6-7,10,12-16,18,21H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46082358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).