1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one

C16H20N2O2 — CID 58727881

IUPAC1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCOc1nn(C)c(C(=O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)14(19)13-12(11-9-7-6-8-10-11)15(20-5)17-18(13)4/h6-10H,1-5H3
InChIKeyKHCRFKOVKWXEDZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.32
Rot. Bonds3

About 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one

1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one (PubChem CID 58727881) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one
PubChem CID58727881
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCOc1nn(C)c(C(=O)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)14(19)13-12(11-9-7-6-8-10-11)15(20-5)17-18(13)4/h6-10H,1-5H3
InChIKeyKHCRFKOVKWXEDZ-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Dimethyl-2-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
CID 118706954
{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-methoxyphenyl)methanone
CID 16189157
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 3829776
3-(3-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 49670738
[(3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42094175
1-[4-(1-Fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162735
[4-(2,6-Difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-(2,4-difluorophenyl)methanone
CID 121273076
1-[5-(4-Fluoro-2-methoxyphenyl)-1-methylpyrazol-3-yl]ethanone
CID 134315523
2-Diazo-1-[4-(2-fluoropropan-2-yl)-2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]ethanone
CID 137213317
5-Ethoxy-4-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 138542814
3-(2-Fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde
CID 138567220
1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 139944867

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one (CID 58727881) is 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one is COc1nn(C)c(C(=O)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KHCRFKOVKWXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)14(19)13-12(11-9-7-6-8-10-11)15(20-5)17-18(13)4/h6-10H,1-5H3.
What are the key properties of 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one?
1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one has a molecular weight of 272.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-1-methyl-4-phenylpyrazol-5-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58727881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).