1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one

C15H25ClN2O — CID 114980636

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C15H25ClN2O/c1-5-8-12(9-6-2)14(19)10-13-15(16)11(4)17-18(13)7-3/h12H,5-10H2,1-4H3
InChIKeyUCUGGJGYTKRCPK-UHFFFAOYSA-N
MW284.83 g/mol
LogP4.19
Rot. Bonds8

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one (PubChem CID 114980636) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
PubChem CID114980636
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C15H25ClN2O/c1-5-8-12(9-6-2)14(19)10-13-15(16)11(4)17-18(13)7-3/h12H,5-10H2,1-4H3
InChIKeyUCUGGJGYTKRCPK-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
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5-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116594833
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
CID 77103862
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
CID 105109768
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
3-(aminomethyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116610821
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one (CID 114980636) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one is CCCC(CCC)C(=O)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one?
The InChIKey is UCUGGJGYTKRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O/c1-5-8-12(9-6-2)14(19)10-13-15(16)11(4)17-18(13)7-3/h12H,5-10H2,1-4H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one has a molecular weight of 284.83 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one is sourced from PubChem (CID 114980636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).