1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one

C9H14N2O3 — CID 82869464

IUPAC1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCOC(OC)C(=O)Cc1ccn(C)n1
InChIInChI=1S/C9H14N2O3/c1-11-5-4-7(10-11)6-8(12)9(13-2)14-3/h4-5,9H,6H2,1-3H3
InChIKeyONHKRXDPNAMGKS-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.15
Rot. Bonds5

About 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one

1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one (PubChem CID 82869464) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
PubChem CID82869464
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCOC(OC)C(=O)Cc1ccn(C)n1
InChIInChI=1S/C9H14N2O3/c1-11-5-4-7(10-11)6-8(12)9(13-2)14-3/h4-5,9H,6H2,1-3H3
InChIKeyONHKRXDPNAMGKS-UHFFFAOYSA-N
XLogP0.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
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CID 116586852
4-(ethylamino)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116565256
2-methoxy-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 115870664
1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983
2-(1-methylpyrazol-3-yl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 126752802
2-(1-methylpyrazol-3-yl)-1-(2,4,5-trimethoxyphenyl)ethanone
CID 115793115
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CID 116609043

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one (CID 82869464) is 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one is COC(OC)C(=O)Cc1ccn(C)n1.
What is the InChIKey of 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one?
The InChIKey is ONHKRXDPNAMGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11-5-4-7(10-11)6-8(12)9(13-2)14-3/h4-5,9H,6H2,1-3H3.
What are the key properties of 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one?
1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 82869464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).