ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate

C25H27N3O3 — CID 42916406

IUPACethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-14-9-15-27(17-21)24(29)22-18-28(16-19-10-5-3-6-11-19)26-23(22)20-12-7-4-8-13-20/h3-8,10-13,18,21H,2,9,14-17H2,1H3
InChIKeyIJLWZISJONMJEO-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.01
Rot. Bonds6

About ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 42916406) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID42916406
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-14-9-15-27(17-21)24(29)22-18-28(16-19-10-5-3-6-11-19)26-23(22)20-12-7-4-8-13-20/h3-8,10-13,18,21H,2,9,14-17H2,1H3
InChIKeyIJLWZISJONMJEO-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-(4-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 110689377
ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
CID 42942112
methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate
CID 9272475
(1-benzyl-3-phenylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 24575611
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 1-(1-benzyl-3-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42348035
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate (CID 42916406) is ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1.
What is the InChIKey of ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is IJLWZISJONMJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-31-25(30)21-14-9-15-27(17-21)24(29)22-18-28(16-19-10-5-3-6-11-19)26-23(22)20-12-7-4-8-13-20/h3-8,10-13,18,21H,2,9,14-17H2,1H3.
What are the key properties of ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42916406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).