5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one

C17H22N2O — CID 105093132

IUPAC5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
SMILESCc1nn(C)c(C)c1CC(=O)CCCc1ccccc1
InChIInChI=1S/C17H22N2O/c1-13-17(14(2)19(3)18-13)12-16(20)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyDDSPBZFIEXKIDO-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.17
Rot. Bonds6

About 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one

5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one (PubChem CID 105093132) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
PubChem CID105093132
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
SMILESCc1nn(C)c(C)c1CC(=O)CCCc1ccccc1
InChIInChI=1S/C17H22N2O/c1-13-17(14(2)19(3)18-13)12-16(20)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyDDSPBZFIEXKIDO-UHFFFAOYSA-N
XLogP3.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
N-(2-aminoethyl)-N-(2-phenylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120884813
2-[ethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 138014421
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
CID 105104474
3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19346499
1-(4-benzylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110695390
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 93033990
N-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 26397825
2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-N-(2-phenylethyl)acetamide
CID 22196628
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one?
The IUPAC name of 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one (CID 105093132) is 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one.
What is the SMILES notation for 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one?
The canonical SMILES for 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one is Cc1nn(C)c(C)c1CC(=O)CCCc1ccccc1.
What is the InChIKey of 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one?
The InChIKey is DDSPBZFIEXKIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13-17(14(2)19(3)18-13)12-16(20)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one?
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one is sourced from PubChem (CID 105093132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).