3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one

C12H20ClN3O — CID 116573924

IUPAC3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(CN)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-7(2)10(6-14)11(17)5-9-8(3)15-16(4)12(9)13/h7,10H,5-6,14H2,1-4H3
InChIKeyNVUJZQHXHZZFQT-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.72
Rot. Bonds5

About 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one

3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one (PubChem CID 116573924) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
PubChem CID116573924
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(CN)C(C)C
InChIInChI=1S/C12H20ClN3O/c1-7(2)10(6-14)11(17)5-9-8(3)15-16(4)12(9)13/h7,10H,5-6,14H2,1-4H3
InChIKeyNVUJZQHXHZZFQT-UHFFFAOYSA-N
XLogP1.72
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(methylamino)butan-2-one
CID 116564972
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
CID 116607855
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 110027942
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 110027961

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one (CID 116573924) is 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one is Cc1nn(C)c(Cl)c1CC(=O)C(CN)C(C)C.
What is the InChIKey of 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one?
The InChIKey is NVUJZQHXHZZFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-7(2)10(6-14)11(17)5-9-8(3)15-16(4)12(9)13/h7,10H,5-6,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one?
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one has a molecular weight of 257.76 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one is sourced from PubChem (CID 116573924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).