4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

C16H19N5O3 — CID 50981307

IUPAC4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2-c2ccc(OC)c(OC)c2)c(C)n1
InChIInChI=1S/C16H19N5O3/c1-5-20-9-12(10(2)19-20)15-17-18-16(22)21(15)11-6-7-13(23-3)14(8-11)24-4/h6-9H,5H2,1-4H3,(H,18,22)
InChIKeyFMFQMUQZQKIHKV-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.77
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50981307) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50981307
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2-c2ccc(OC)c(OC)c2)c(C)n1
InChIInChI=1S/C16H19N5O3/c1-5-20-9-12(10(2)19-20)15-17-18-16(22)21(15)11-6-7-13(23-3)14(8-11)24-4/h6-9H,5H2,1-4H3,(H,18,22)
InChIKeyFMFQMUQZQKIHKV-UHFFFAOYSA-N
XLogP1.77
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (CID 50981307) is 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is CCn1cc(-c2n[nH]c(=O)n2-c2ccc(OC)c(OC)c2)c(C)n1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FMFQMUQZQKIHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-5-20-9-12(10(2)19-20)15-17-18-16(22)21(15)11-6-7-13(23-3)14(8-11)24-4/h6-9H,5H2,1-4H3,(H,18,22).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 329.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50981307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).