1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

C14H17ClN2O — CID 122703656

IUPAC1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O/c1-14(2,3)13(18)17-12(8-9-16-17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyIXHRJWLDAYBARM-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.65
Rot. Bonds1

About 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 122703656) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID122703656
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O/c1-14(2,3)13(18)17-12(8-9-16-17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyIXHRJWLDAYBARM-UHFFFAOYSA-N
XLogP3.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (CID 122703656) is 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=CCC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IXHRJWLDAYBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-14(2,3)13(18)17-12(8-9-16-17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 264.76 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122703656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).