ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate

C30H37N3O3 — CID 46081816

IUPACethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C30H37N3O3/c1-4-24(5-2)28-21-27(30(35)36-6-3)31-33(28)26-14-12-25(13-15-26)29(34)32-18-16-23(17-19-32)20-22-10-8-7-9-11-22/h7-15,21,23-24H,4-6,16-20H2,1-3H3
InChIKeyLSLWITFDXGJNAD-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.05
Rot. Bonds9

About ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate

ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (PubChem CID 46081816) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
PubChem CID46081816
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Nameethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C30H37N3O3/c1-4-24(5-2)28-21-27(30(35)36-6-3)31-33(28)26-14-12-25(13-15-26)29(34)32-18-16-23(17-19-32)20-22-10-8-7-9-11-22/h7-15,21,23-24H,4-6,16-20H2,1-3H3
InChIKeyLSLWITFDXGJNAD-UHFFFAOYSA-N
XLogP6.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 92761218
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46082030
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
(4-benzylpiperidin-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2021812
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (CID 46081816) is ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)n1.
What is the InChIKey of ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The InChIKey is LSLWITFDXGJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-4-24(5-2)28-21-27(30(35)36-6-3)31-33(28)26-14-12-25(13-15-26)29(34)32-18-16-23(17-19-32)20-22-10-8-7-9-11-22/h7-15,21,23-24H,4-6,16-20H2,1-3H3.
What are the key properties of ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46081816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).