3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one

C16H20ClN3O — CID 116564062

IUPAC3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(N)c2ccccc2)c1Cl
InChIInChI=1S/C16H20ClN3O/c1-4-12-15(17)13(20(3)19-12)10-14(21)16(2,18)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3
InChIKeyPLLZULWICLZCCN-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.62
Rot. Bonds5

About 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one (PubChem CID 116564062) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
PubChem CID116564062
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(N)c2ccccc2)c1Cl
InChIInChI=1S/C16H20ClN3O/c1-4-12-15(17)13(20(3)19-12)10-14(21)16(2,18)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3
InChIKeyPLLZULWICLZCCN-UHFFFAOYSA-N
XLogP2.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-1-(2,3-dichlorophenyl)-3-phenylbutan-2-one
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3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
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(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
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2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one (CID 116564062) is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one is CCc1nn(C)c(CC(=O)C(C)(N)c2ccccc2)c1Cl.
What is the InChIKey of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The InChIKey is PLLZULWICLZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-12-15(17)13(20(3)19-12)10-14(21)16(2,18)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3.
What are the key properties of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one?
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one has a molecular weight of 305.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one is sourced from PubChem (CID 116564062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).