1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one

C17H21ClN2O — CID 114980628

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C17H21ClN2O/c1-5-20-16(17(18)13(4)19-20)10-15(21)9-14-8-11(2)6-7-12(14)3/h6-8H,5,9-10H2,1-4H3
InChIKeyWSTZHKVWHCRHLA-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one (PubChem CID 114980628) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
PubChem CID114980628
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C17H21ClN2O/c1-5-20-16(17(18)13(4)19-20)10-15(21)9-14-8-11(2)6-7-12(14)3/h6-8H,5,9-10H2,1-4H3
InChIKeyWSTZHKVWHCRHLA-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114979203
1-(2-bromo-5-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980601
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
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-(4-fluorophenyl)sulfanylpropan-2-one
CID 66072201
1-(2-amino-1,3-thiazol-4-yl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116575642
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
1-(5-amino-2-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602790
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanone
CID 105109801
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethanone
CID 114980621
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114980588
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one (CID 114980628) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one is CCn1nc(C)c(Cl)c1CC(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one?
The InChIKey is WSTZHKVWHCRHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-5-20-16(17(18)13(4)19-20)10-15(21)9-14-8-11(2)6-7-12(14)3/h6-8H,5,9-10H2,1-4H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one has a molecular weight of 304.82 g/mol, XLogP of 3.84, 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-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one is sourced from PubChem (CID 114980628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).