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

C12H19ClN2O2 — CID 103456367

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O2/c1-7-8(11(13)15(5)14-7)6-9(16)10(17)12(2,3)4/h10,17H,6H2,1-5H3
InChIKeyNXWHWFFLYWNTRY-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.90
Rot. Bonds3

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

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one (PubChem CID 103456367) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
PubChem CID103456367
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O2/c1-7-8(11(13)15(5)14-7)6-9(16)10(17)12(2,3)4/h10,17H,6H2,1-5H3
InChIKeyNXWHWFFLYWNTRY-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.90
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
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 110027942
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(methylamino)butan-2-one
CID 116564972
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
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)pentan-2-one
CID 116555894
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 110027961
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899547
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one (CID 103456367) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one is Cc1nn(C)c(Cl)c1CC(=O)C(O)C(C)(C)C.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one?
The InChIKey is NXWHWFFLYWNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-7-8(11(13)15(5)14-7)6-9(16)10(17)12(2,3)4/h10,17H,6H2,1-5H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one has a molecular weight of 258.75 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 103456367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).