(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone

C14H16N2O4 — CID 899247

IUPAC(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIInChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3
InChIKeyOYKZCMONWDBMLU-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.91
Rot. Bonds4

About (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone

(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 899247) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID899247
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIInChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3
InChIKeyOYKZCMONWDBMLU-UHFFFAOYSA-N
XLogP1.91
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 899247) is (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC.
What is the InChIKey of (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OYKZCMONWDBMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3.
What are the key properties of (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
(3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 276.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 899247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).