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

C12H17ClN2O2 — CID 103986084

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
SMILESCc1nn(C)c(CC(=O)CC2CCOC2)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9H,3-7H2,1-2H3
InChIKeyBQSVDTDEZZMCTC-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.92
Rot. Bonds4

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

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one (PubChem CID 103986084) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
PubChem CID103986084
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
SMILESCc1nn(C)c(CC(=O)CC2CCOC2)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9H,3-7H2,1-2H3
InChIKeyBQSVDTDEZZMCTC-UHFFFAOYSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986324
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-one
CID 106867100
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571176
5-chloro-1,3-dimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 47182890
1-(4-amino-3-methyloxolan-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116563242
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
1,3,5-trimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 53499972
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one (CID 103986084) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one is Cc1nn(C)c(CC(=O)CC2CCOC2)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one?
The InChIKey is BQSVDTDEZZMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8-12(13)11(15(2)14-8)6-10(16)5-9-3-4-17-7-9/h9H,3-7H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one has a molecular weight of 256.73 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one is sourced from PubChem (CID 103986084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).