ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate

C15H15N5O2 — CID 71551969

IUPACethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(-c3ccccc3)nn2)[nH]n1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)13-8-12(16-17-13)9-20-10-14(18-19-20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17)
InChIKeyCSTQYPIPJHPXNP-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.89
Rot. Bonds5

About ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate

ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate (PubChem CID 71551969) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate
PubChem CID71551969
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Nameethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2cc(-c3ccccc3)nn2)[nH]n1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)13-8-12(16-17-13)9-20-10-14(18-19-20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17)
InChIKeyCSTQYPIPJHPXNP-UHFFFAOYSA-N
XLogP1.89
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate (CID 71551969) is ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(Cn2cc(-c3ccccc3)nn2)[nH]n1.
What is the InChIKey of ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate?
The InChIKey is CSTQYPIPJHPXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-22-15(21)13-8-12(16-17-13)9-20-10-14(18-19-20)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17).
What are the key properties of ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate?
ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-phenyltriazol-1-yl)methyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 71551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).