ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate

C19H22ClN3O3 — CID 42924083

IUPACethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-19(25)15-7-5-9-22(11-15)18(24)16-10-21-23(13-16)12-14-6-3-4-8-17(14)20/h3-4,6,8,10,13,15H,2,5,7,9,11-12H2,1H3
InChIKeyYWRHQQMQNFDRLU-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.00
Rot. Bonds5

About ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42924083) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID42924083
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nameethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-19(25)15-7-5-9-22(11-15)18(24)16-10-21-23(13-16)12-14-6-3-4-8-17(14)20/h3-4,6,8,10,13,15H,2,5,7,9,11-12H2,1H3
InChIKeyYWRHQQMQNFDRLU-UHFFFAOYSA-N
XLogP3.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119596054
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 154759833
(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240052
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55552266
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 42924083) is ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1.
What is the InChIKey of ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is YWRHQQMQNFDRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-2-26-19(25)15-7-5-9-22(11-15)18(24)16-10-21-23(13-16)12-14-6-3-4-8-17(14)20/h3-4,6,8,10,13,15H,2,5,7,9,11-12H2,1H3.
What are the key properties of ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42924083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).