4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one

C12H19ClN2O — CID 114663661

IUPAC4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H19ClN2O/c1-8(2)15-11(10(13)7-14-15)12(4,5)6-9(3)16/h7-8H,6H2,1-5H3
InChIKeySFSUXBHELJOJDQ-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.37
Rot. Bonds4

About 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one

4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one (PubChem CID 114663661) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one
PubChem CID114663661
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H19ClN2O/c1-8(2)15-11(10(13)7-14-15)12(4,5)6-9(3)16/h7-8H,6H2,1-5H3
InChIKeySFSUXBHELJOJDQ-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one
CID 114663646
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-difluoroethanamine
CID 115034214
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol
CID 114638620
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(diethylamino)-2-methylpropan-1-one
CID 114641067
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(2-fluorophenyl)ethanol
CID 114633409
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
2-[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-2-yl]-5-methylcyclohexan-1-ol
CID 114665077
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethylbutan-1-ol
CID 115835241

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one?
The IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one (CID 114663661) is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one.
What is the SMILES notation for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one?
The canonical SMILES for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one is CC(=O)CC(C)(C)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one?
The InChIKey is SFSUXBHELJOJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-8(2)15-11(10(13)7-14-15)12(4,5)6-9(3)16/h7-8H,6H2,1-5H3.
What are the key properties of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one?
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one has a molecular weight of 242.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one is sourced from PubChem (CID 114663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).