[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

C16H19ClN4O — CID 49267773

IUPAC[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
InChIInChI=1S/C16H19ClN4O/c1-2-19-7-9-20(10-8-19)16(22)13-11-18-21(12-13)15-6-4-3-5-14(15)17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyQETDAWLMDCTJSR-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.30
Rot. Bonds3

About [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 49267773) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID49267773
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1
InChIInChI=1S/C16H19ClN4O/c1-2-19-7-9-20(10-8-19)16(22)13-11-18-21(12-13)15-6-4-3-5-14(15)17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyQETDAWLMDCTJSR-UHFFFAOYSA-N
XLogP2.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Enpiprazole
CID 208921
N-(2-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850671
N-(4-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850684
N-(2,4-dichlorophenyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 832071
2-[1-(2-Chloro-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-N,N-dimethyl-acetamide
CID 648379
[3-[4-(3-Chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 24793257
1-acetyl-2-(2-chlorophenyl)-4-methyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 52948419
N-(3-chlorophenyl)-N,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850678
(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 2324649
4-(2-Chlorophenyl)piperazinyl 1-methylpyrazol-5-yl ketone
CID 6468388
1-(4-((1-(4-chlorophenyl)-1H-pyrazol-4-yl)methyl)piperazin-1-yl)ethanone
CID 134819955
1H-Pyrazole-4-carboxamide, 1-(4-chlorophenyl)-5-cyano-N-ethyl-N-methyl-
CID 163673

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 49267773) is [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is QETDAWLMDCTJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-19-7-9-20(10-8-19)16(22)13-11-18-21(12-13)15-6-4-3-5-14(15)17/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 318.81 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 49267773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).