[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate

C14H12ClN5O2 — CID 71973725

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cn1
InChIInChI=1S/C14H12ClN5O2/c1-19-7-10(6-16-19)14(21)22-9-12-8-20(18-17-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3
InChIKeyVQCLIXRATYVAKM-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.01
Rot. Bonds4

About [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate

[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate (PubChem CID 71973725) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
PubChem CID71973725
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cn1
InChIInChI=1S/C14H12ClN5O2/c1-19-7-10(6-16-19)14(21)22-9-12-8-20(18-17-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3
InChIKeyVQCLIXRATYVAKM-UHFFFAOYSA-N
XLogP2.01
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate (CID 71973725) is [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cn1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate?
The InChIKey is VQCLIXRATYVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-19-7-10(6-16-19)14(21)22-9-12-8-20(18-17-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate?
[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate has a molecular weight of 317.74 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71973725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).