1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone

C16H18ClN3O — CID 116581952

IUPAC1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
SMILESNc1ccc(C(=O)Cc2ccn(C3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H18ClN3O/c17-14-9-11(5-6-15(14)18)16(21)10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13H,1-4,10,18H2
InChIKeyMXWFQPLXXSIQDP-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone

1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone (PubChem CID 116581952) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
PubChem CID116581952
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
SMILESNc1ccc(C(=O)Cc2ccn(C3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H18ClN3O/c17-14-9-11(5-6-15(14)18)16(21)10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13H,1-4,10,18H2
InChIKeyMXWFQPLXXSIQDP-UHFFFAOYSA-N
XLogP3.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-Chlorophenyl)pyrazol-1-yl]benzamide
CID 127027294
(E)-3-(4-chlorophenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24970913
3-chloro-4-(4-methyl-1H-pyrazol-1-yl)benzaldehyde
CID 81145461
(3-Chlorophenyl)-(1,3-diphenylpyrazol-4-yl)methanone
CID 139095269
2-Chloro-4-[(2-propan-2-ylpyrazol-3-yl)methylamino]benzamide
CID 126811553
1-(3-Chlorophenyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone
CID 58034037
1-(3-Chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 61631948
1-[4-[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]phenyl]butan-1-one
CID 68722192
N-tert-butyl-3-(3-chloro-4-fluorophenyl)-5-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 132167723
2-[1-[[5-Chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
CID 147201304
2-[1-[[4-Chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
CID 159726018
2-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
CID 160700210

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone (CID 116581952) is 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone is Nc1ccc(C(=O)Cc2ccn(C3CCCC3)n2)cc1Cl.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone?
The InChIKey is MXWFQPLXXSIQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-14-9-11(5-6-15(14)18)16(21)10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13H,1-4,10,18H2.
What are the key properties of 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone?
1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone has a molecular weight of 303.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116581952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).