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

C14H21ClN2O2 — CID 115799746

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCC1CCCCO1
InChIInChI=1S/C14H21ClN2O2/c1-10-13(14(15)17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h12H,3-9H2,1-2H3
InChIKeyCZJPDPBJTXMYAJ-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.84
Rot. Bonds5

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

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one (PubChem CID 115799746) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
PubChem CID115799746
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCC1CCCCO1
InChIInChI=1S/C14H21ClN2O2/c1-10-13(14(15)17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h12H,3-9H2,1-2H3
InChIKeyCZJPDPBJTXMYAJ-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
CID 114966118
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105035142
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
CID 116559311
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(oxan-2-yl)butan-2-one
CID 115779759
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
1-(1-aminocyclopentyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)propan-2-one
CID 116578705
4-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
CID 105107024
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one (CID 115799746) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one is Cc1nn(C)c(Cl)c1CC(=O)CCC1CCCCO1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one?
The InChIKey is CZJPDPBJTXMYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10-13(14(15)17(2)16-10)9-11(18)6-7-12-5-3-4-8-19-12/h12H,3-9H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one has a molecular weight of 284.79 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 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)-4-(oxan-2-yl)butan-2-one is sourced from PubChem (CID 115799746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).