dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate

C15H13N5O4 — CID 10568190

IUPACdimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cc(-c3ccccc3)[nH]n2)c1C(=O)OC
InChIInChI=1S/C15H13N5O4/c1-23-14(21)12-13(15(22)24-2)20(19-18-12)11-8-10(16-17-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyWLAHKXSLRIINNF-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.23
Rot. Bonds4

About dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate

dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate (PubChem CID 10568190) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate
PubChem CID10568190
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Namedimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cc(-c3ccccc3)[nH]n2)c1C(=O)OC
InChIInChI=1S/C15H13N5O4/c1-23-14(21)12-13(15(22)24-2)20(19-18-12)11-8-10(16-17-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyWLAHKXSLRIINNF-UHFFFAOYSA-N
XLogP1.23
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
CID 7184649
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
methyl 6-oxo-4-phenyl-1H-pyridazine-3-carboxylate
CID 177237399
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
dimethyl 1-(1-anilino-1-oxopropan-2-yl)triazole-4,5-dicarboxylate
CID 50927850
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
(5-phenyl-1H-pyrazol-3-yl) hydrogen carbonate
CID 68634601
5-phenyl-3-pyrazol-1-yl-1H-pyrazole
CID 173358488
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate (CID 10568190) is dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2cc(-c3ccccc3)[nH]n2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate?
The InChIKey is WLAHKXSLRIINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-23-14(21)12-13(15(22)24-2)20(19-18-12)11-8-10(16-17-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate?
dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate has a molecular weight of 327.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 10568190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).