ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C26H29N3O4 — CID 4664739

IUPACethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cccc(C)c2)C1
InChIInChI=1S/C26H29N3O4/c1-4-33-26(31)20-10-7-13-28(17-20)25(30)24-16-23(19-9-6-12-22(15-19)32-3)27-29(24)21-11-5-8-18(2)14-21/h5-6,8-9,11-12,14-16,20H,4,7,10,13,17H2,1-3H3
InChIKeyNWRVJRPQVVHDQF-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.27
Rot. Bonds6

About ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 4664739) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID4664739
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cccc(C)c2)C1
InChIInChI=1S/C26H29N3O4/c1-4-33-26(31)20-10-7-13-28(17-20)25(30)24-16-23(19-9-6-12-22(15-19)32-3)27-29(24)21-11-5-8-18(2)14-21/h5-6,8-9,11-12,14-16,20H,4,7,10,13,17H2,1-3H3
InChIKeyNWRVJRPQVVHDQF-UHFFFAOYSA-N
XLogP4.27
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
(4-ethylpiperazin-4-ium-1-yl)-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 7218409
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3951552
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93008972
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carboxylate
CID 6946121

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 4664739) is ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cccc(C)c2)C1.
What is the InChIKey of ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is NWRVJRPQVVHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-33-26(31)20-10-7-13-28(17-20)25(30)24-16-23(19-9-6-12-22(15-19)32-3)27-29(24)21-11-5-8-18(2)14-21/h5-6,8-9,11-12,14-16,20H,4,7,10,13,17H2,1-3H3.
What are the key properties of ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).