[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone

C17H20ClN3O2 — CID 95582875

IUPAC[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone
SMILESCCO[C@H]1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C1
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16-7-4-8-20(12-16)17(22)13-10-19-21(11-13)15-6-3-5-14(18)9-15/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3/t16-/m0/s1
InChIKeyMJKUKVIDLFFPGU-INIZCTEOSA-N
MW333.82 g/mol
LogP3.17
Rot. Bonds4

About [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone

[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone (PubChem CID 95582875) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone
PubChem CID95582875
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone
SMILESCCO[C@H]1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C1
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16-7-4-8-20(12-16)17(22)13-10-19-21(11-13)15-6-3-5-14(18)9-15/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3/t16-/m0/s1
InChIKeyMJKUKVIDLFFPGU-INIZCTEOSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684827
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
N-(2-aminoethyl)-1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxamide
CID 119481502
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 94582638
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
(3,5-dihydroxyphenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 103892247
[4-(aminomethyl)phenyl]-(3-ethoxypiperidin-1-yl)methanone
CID 54985369
(2-amino-3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 115540541
(3-ethoxypiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 16734283

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone (CID 95582875) is [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone is CCO[C@H]1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone?
The InChIKey is MJKUKVIDLFFPGU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-23-16-7-4-8-20(12-16)17(22)13-10-19-21(11-13)15-6-3-5-14(18)9-15/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3/t16-/m0/s1.
What are the key properties of [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone?
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone has a molecular weight of 333.82 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone is sourced from PubChem (CID 95582875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).