3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole

C19H17N5O — CID 154572965

IUPAC3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
SMILESCOc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)n1
InChIInChI=1S/C19H17N5O/c1-13-8-10-14(11-9-13)17-16(18-20-19(25-2)22-21-18)12-24(23-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22)
InChIKeyKYRNWTOHXJFZRQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.64
Rot. Bonds4

About 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole

3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole (PubChem CID 154572965) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
PubChem CID154572965
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
SMILESCOc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)n1
InChIInChI=1S/C19H17N5O/c1-13-8-10-14(11-9-13)17-16(18-20-19(25-2)22-21-18)12-24(23-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22)
InChIKeyKYRNWTOHXJFZRQ-UHFFFAOYSA-N
XLogP3.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole (CID 154572965) is 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole is COc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)n1.
What is the InChIKey of 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The InChIKey is KYRNWTOHXJFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-8-10-14(11-9-13)17-16(18-20-19(25-2)22-21-18)12-24(23-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,22).
What are the key properties of 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole has a molecular weight of 331.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 154572965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).