ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

C19H22ClN3O3 — CID 42096737

IUPACethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-19(25)17-15(10-21-22-17)12-23-8-4-6-14(11-23)18(24)13-5-3-7-16(20)9-13/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyFNTCHLXCTPNTCV-AWEZNQCLSA-N
MW375.86 g/mol
LogP3.33
Rot. Bonds6

About ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 42096737) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID42096737
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nameethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-19(25)17-15(10-21-22-17)12-23-8-4-6-14(11-23)18(24)13-5-3-7-16(20)9-13/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyFNTCHLXCTPNTCV-AWEZNQCLSA-N
XLogP3.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3S)-3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 25286557
(3-chlorophenyl)-[(3S)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 25298707
4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95539403
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(3-chlorophenyl)-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45240140
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
(3-chlorophenyl)-[1-(2-hydroxyethyl)piperidin-3-yl]methanone
CID 126462062
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
N-[4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26405826
ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 95202974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 42096737) is ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN1CCC[C@H](C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is FNTCHLXCTPNTCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-2-26-19(25)17-15(10-21-22-17)12-23-8-4-6-14(11-23)18(24)13-5-3-7-16(20)9-13/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 42096737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).