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

C16H19ClN2O — CID 115804834

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1c(Cl)cnn1C(C)C)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c1-4-13(12-8-6-5-7-9-12)16(20)15-14(17)10-18-19(15)11(2)3/h5-11,13H,4H2,1-3H3
InChIKeyLSAPGJOYQLNQEF-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.49
Rot. Bonds5

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

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one (PubChem CID 115804834) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
PubChem CID115804834
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1c(Cl)cnn1C(C)C)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c1-4-13(12-8-6-5-7-9-12)16(20)15-14(17)10-18-19(15)11(2)3/h5-11,13H,4H2,1-3H3
InChIKeyLSAPGJOYQLNQEF-UHFFFAOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
(4-chloro-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639808
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(4-chloro-1-methylpyrazol-5-yl)-2-hydroxy-2-phenylethanone
CID 103458258
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
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
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
CID 114670481
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine
CID 105041777
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189
1-(1-methylpyrazol-3-yl)-2-phenylbutan-1-one
CID 103133838

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one (CID 115804834) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one is CCC(C(=O)c1c(Cl)cnn1C(C)C)c1ccccc1.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one?
The InChIKey is LSAPGJOYQLNQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-13(12-8-6-5-7-9-12)16(20)15-14(17)10-18-19(15)11(2)3/h5-11,13H,4H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one has a molecular weight of 290.79 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 115804834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).