5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one

C17H15N7O — CID 86725678

IUPAC5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCC(c1ccccc1)c1cc(=O)n(-c2cc(-c3nn[nH]n3)ccn2)[nH]1
InChIInChI=1S/C17H15N7O/c1-11(12-5-3-2-4-6-12)14-10-16(25)24(21-14)15-9-13(7-8-18-15)17-19-22-23-20-17/h2-11,21H,1H3,(H,19,20,22,23)
InChIKeyLMXDSXAYJKXNEQ-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.89
Rot. Bonds4

About 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one

5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 86725678) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID86725678
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCC(c1ccccc1)c1cc(=O)n(-c2cc(-c3nn[nH]n3)ccn2)[nH]1
InChIInChI=1S/C17H15N7O/c1-11(12-5-3-2-4-6-12)14-10-16(25)24(21-14)15-9-13(7-8-18-15)17-19-22-23-20-17/h2-11,21H,1H3,(H,19,20,22,23)
InChIKeyLMXDSXAYJKXNEQ-UHFFFAOYSA-N
XLogP1.89
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one (CID 86725678) is 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one is CC(c1ccccc1)c1cc(=O)n(-c2cc(-c3nn[nH]n3)ccn2)[nH]1.
What is the InChIKey of 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is LMXDSXAYJKXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-11(12-5-3-2-4-6-12)14-10-16(25)24(21-14)15-9-13(7-8-18-15)17-19-22-23-20-17/h2-11,21H,1H3,(H,19,20,22,23).
What are the key properties of 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 333.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethyl)-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 86725678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).