ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate

C14H13N5O2 — CID 63381269

IUPACethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)13-16-12(17-18-13)10-8-15-19(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyQBWZICQXQPYSJE-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.83
Rot. Bonds4

About ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381269) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381269
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Nameethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)13-16-12(17-18-13)10-8-15-19(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyQBWZICQXQPYSJE-UHFFFAOYSA-N
XLogP1.83
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379364
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610142

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate (CID 63381269) is ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cnn(-c3ccccc3)c2)n[nH]1.
What is the InChIKey of ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is QBWZICQXQPYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-21-14(20)13-16-12(17-18-13)10-8-15-19(9-10)11-6-4-3-5-7-11/h3-9H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).