[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate

C14H13N5O2 — CID 86819167

IUPAC[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2cccc(-c3ncn(C)n3)c2)cn1
InChIInChI=1S/C14H13N5O2/c1-18-8-11(7-16-18)14(20)21-12-5-3-4-10(6-12)13-15-9-19(2)17-13/h3-9H,1-2H3
InChIKeyJRHKAEGLUCPOKN-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.43
Rot. Bonds3

About [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate

[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate (PubChem CID 86819167) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
PubChem CID86819167
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2cccc(-c3ncn(C)n3)c2)cn1
InChIInChI=1S/C14H13N5O2/c1-18-8-11(7-16-18)14(20)21-12-5-3-4-10(6-12)13-15-9-19(2)17-13/h3-9H,1-2H3
InChIKeyJRHKAEGLUCPOKN-UHFFFAOYSA-N
XLogP1.43
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate (CID 86819167) is [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2cccc(-c3ncn(C)n3)c2)cn1.
What is the InChIKey of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is JRHKAEGLUCPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-18-8-11(7-16-18)14(20)21-12-5-3-4-10(6-12)13-15-9-19(2)17-13/h3-9H,1-2H3.
What are the key properties of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate?
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 86819167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).