3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one

C13H22ClN3O — CID 116610821

IUPAC3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)(CC)CN
InChIInChI=1S/C13H22ClN3O/c1-5-13(4,8-15)11(18)7-10-12(14)9(3)16-17(10)6-2/h5-8,15H2,1-4H3
InChIKeyPRUGRSXPXVWWKH-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.35
Rot. Bonds6

About 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one

3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one (PubChem CID 116610821) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
PubChem CID116610821
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)C(C)(CC)CN
InChIInChI=1S/C13H22ClN3O/c1-5-13(4,8-15)11(18)7-10-12(14)9(3)16-17(10)6-2/h5-8,15H2,1-4H3
InChIKeyPRUGRSXPXVWWKH-UHFFFAOYSA-N
XLogP2.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-phenylbutan-2-one
CID 116563879
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116594833
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103862
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
1-[1-(aminomethyl)cyclohexyl]-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116614321
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116604048

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one (CID 116610821) is 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one is CCn1nc(C)c(Cl)c1CC(=O)C(C)(CC)CN.
What is the InChIKey of 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
The InChIKey is PRUGRSXPXVWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-13(4,8-15)11(18)7-10-12(14)9(3)16-17(10)6-2/h5-8,15H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one?
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one has a molecular weight of 271.79 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one is sourced from PubChem (CID 116610821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).