ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

C24H33N3O3 — CID 24817198

IUPACethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nn2CC)CC1
InChIInChI=1S/C24H33N3O3/c1-4-27-21(18-19(3)25-27)22(28)26-16-14-24(15-17-26,23(29)30-5-2)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3
InChIKeyMTDCZGWVJZJZRO-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.02
Rot. Bonds8

About ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 24817198) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID24817198
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nameethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nn2CC)CC1
InChIInChI=1S/C24H33N3O3/c1-4-27-21(18-19(3)25-27)22(28)26-16-14-24(15-17-26,23(29)30-5-2)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3
InChIKeyMTDCZGWVJZJZRO-UHFFFAOYSA-N
XLogP4.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-Tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
CID 2747308
TLX agonist 1
CID 2738508
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418113
Ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 2813429
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190634
ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 16190792
ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 24793897
1-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24817322
ethyl 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 24817499
{3-(2,4-difluorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanol
CID 45180338

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 24817198) is ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nn2CC)CC1.
What is the InChIKey of ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is MTDCZGWVJZJZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-4-27-21(18-19(3)25-27)22(28)26-16-14-24(15-17-26,23(29)30-5-2)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,18H,4-5,9,12-17H2,1-3H3.
What are the key properties of ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 24817198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).