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

C16H20ClN3O — CID 116563879

IUPAC3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)(N)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-4-20-13(15(17)11(2)19-20)10-14(21)16(3,18)12-8-6-5-7-9-12/h5-9H,4,10,18H2,1-3H3
InChIKeyCPSPULDDEYFYKE-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.85
Rot. Bonds5

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

3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one (PubChem CID 116563879) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one
PubChem CID116563879
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)(N)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-4-20-13(15(17)11(2)19-20)10-14(21)16(3,18)12-8-6-5-7-9-12/h5-9H,4,10,18H2,1-3H3
InChIKeyCPSPULDDEYFYKE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
CID 116564062
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
3-amino-1-(2,3-dichlorophenyl)-3-phenylbutan-2-one
CID 107311328
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114980588
5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66048070
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
1-(2-amino-1,3-thiazol-4-yl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116575642
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103862
2-amino-2-phenylhexan-3-one
CID 116563859

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one (CID 116563879) is 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one is CCn1nc(C)c(Cl)c1CC(=O)C(C)(N)c1ccccc1.
What is the InChIKey of 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one?
The InChIKey is CPSPULDDEYFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-20-13(15(17)11(2)19-20)10-14(21)16(3,18)12-8-6-5-7-9-12/h5-9H,4,10,18H2,1-3H3.
What are the key properties of 3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one?
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one has a molecular weight of 305.81 g/mol, XLogP of 2.85, 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-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one is sourced from PubChem (CID 116563879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).