ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C27H31N3O4 — CID 4211576

IUPACethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cc(C)ccc2C)C1
InChIInChI=1S/C27H31N3O4/c1-5-34-27(32)21-9-7-13-29(17-21)26(31)25-16-23(20-8-6-10-22(15-20)33-4)28-30(25)24-14-18(2)11-12-19(24)3/h6,8,10-12,14-16,21H,5,7,9,13,17H2,1-4H3
InChIKeyQQQYNYMRWGPLGH-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.58
Rot. Bonds6

About ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 4211576) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID4211576
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cc(C)ccc2C)C1
InChIInChI=1S/C27H31N3O4/c1-5-34-27(32)21-9-7-13-29(17-21)26(31)25-16-23(20-8-6-10-22(15-20)33-4)28-30(25)24-14-18(2)11-12-19(24)3/h6,8,10-12,14-16,21H,5,7,9,13,17H2,1-4H3
InChIKeyQQQYNYMRWGPLGH-UHFFFAOYSA-N
XLogP4.58
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3951552
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
1-(2,5-dimethylphenyl)-N-ethoxy-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 42755570
[1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 4320538
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93008972
ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414
[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660638

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 4211576) is ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(OC)c3)nn2-c2cc(C)ccc2C)C1.
What is the InChIKey of ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is QQQYNYMRWGPLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-34-27(32)21-9-7-13-29(17-21)26(31)25-16-23(20-8-6-10-22(15-20)33-4)28-30(25)24-14-18(2)11-12-19(24)3/h6,8,10-12,14-16,21H,5,7,9,13,17H2,1-4H3.
What are the key properties of ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4211576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).