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

C24H33N3O3 — CID 92761218

IUPACethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC[C@@H](C)C3)cc2)n1
InChIInChI=1S/C24H33N3O3/c1-5-18(6-2)22-15-21(24(29)30-7-3)25-27(22)20-12-10-19(11-13-20)23(28)26-14-8-9-17(4)16-26/h10-13,15,17-18H,5-9,14,16H2,1-4H3/t17-/m1/s1
InChIKeyKKVJBEUMHBEYSF-QGZVFWFLSA-N
MW411.55 g/mol
LogP4.82
Rot. Bonds7

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

ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (PubChem CID 92761218) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
PubChem CID92761218
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nameethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC[C@@H](C)C3)cc2)n1
InChIInChI=1S/C24H33N3O3/c1-5-18(6-2)22-15-21(24(29)30-7-3)25-27(22)20-12-10-19(11-13-20)23(28)26-14-8-9-17(4)16-26/h10-13,15,17-18H,5-9,14,16H2,1-4H3/t17-/m1/s1
InChIKeyKKVJBEUMHBEYSF-QGZVFWFLSA-N
XLogP4.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46081816
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46082030
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110372815
[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrazol-1-yl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46086282
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700608

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (CID 92761218) is ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)N3CCC[C@@H](C)C3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The InChIKey is KKVJBEUMHBEYSF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-5-18(6-2)22-15-21(24(29)30-7-3)25-27(22)20-12-10-19(11-13-20)23(28)26-14-8-9-17(4)16-26/h10-13,15,17-18H,5-9,14,16H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 92761218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).