1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one

C14H23ClN2O — CID 114281965

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C(C)C)C(C)C
InChIInChI=1S/C14H23ClN2O/c1-8(2)13(9(3)4)12(18)7-11-10(5)16-17(6)14(11)15/h8-9,13H,7H2,1-6H3
InChIKeyOIVLHZPQCUNXDZ-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one (PubChem CID 114281965) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
PubChem CID114281965
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C(C)C)C(C)C
InChIInChI=1S/C14H23ClN2O/c1-8(2)13(9(3)4)12(18)7-11-10(5)16-17(6)14(11)15/h8-9,13H,7H2,1-6H3
InChIKeyOIVLHZPQCUNXDZ-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
3-(aminomethyl)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methylpentan-2-one
CID 116573924
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
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 110027942
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 110027961
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
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
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-morpholin-2-ylethanone
CID 116561672

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one (CID 114281965) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one is Cc1nn(C)c(Cl)c1CC(=O)C(C(C)C)C(C)C.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one?
The InChIKey is OIVLHZPQCUNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-8(2)13(9(3)4)12(18)7-11-10(5)16-17(6)14(11)15/h8-9,13H,7H2,1-6H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one has a molecular weight of 270.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one is sourced from PubChem (CID 114281965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).