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

C12H19ClN2O — CID 114979229

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H19ClN2O/c1-4-5-6-7-10(16)8-11-12(13)9(2)14-15(11)3/h4-8H2,1-3H3
InChIKeyNKBIOJLTDGWVGK-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.07
Rot. Bonds6

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

1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one (PubChem CID 114979229) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
PubChem CID114979229
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H19ClN2O/c1-4-5-6-7-10(16)8-11-12(13)9(2)14-15(11)3/h4-8H2,1-3H3
InChIKeyNKBIOJLTDGWVGK-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114979203
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 114979201
1-(4-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-one
CID 66057256

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one (CID 114979229) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one is CCCCCC(=O)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one?
The InChIKey is NKBIOJLTDGWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-4-5-6-7-10(16)8-11-12(13)9(2)14-15(11)3/h4-8H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one has a molecular weight of 242.75 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one is sourced from PubChem (CID 114979229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).