5-phenyl-1H-pyrazole

C36H32N8 — CID 139065798

IUPAC5-phenyl-1H-pyrazole
SMILESc1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/4C9H8N2/c4*1-2-4-8(5-3-1)9-6-7-10-11-9/h4*1-7H,(H,10,11)
InChIKeyQSWVNSLELQJZNR-UHFFFAOYSA-N
MW576.71 g/mol
LogP8.31
Rot. Bonds4

About 5-phenyl-1H-pyrazole

5-phenyl-1H-pyrazole (PubChem CID 139065798) has the molecular formula C36H32N8 and a molecular weight of 576.71 g/mol. Its IUPAC name is 5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-phenyl-1H-pyrazole
PubChem CID139065798
Molecular FormulaC36H32N8
Molecular Weight576.71 g/mol
Exact Mass576.27
IUPAC Name5-phenyl-1H-pyrazole
SMILESc1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/4C9H8N2/c4*1-2-4-8(5-3-1)9-6-7-10-11-9/h4*1-7H,(H,10,11)
InChIKeyQSWVNSLELQJZNR-UHFFFAOYSA-N
XLogP8.31
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1H-pyrazole?
The IUPAC name of 5-phenyl-1H-pyrazole (CID 139065798) is 5-phenyl-1H-pyrazole.
What is the SMILES notation for 5-phenyl-1H-pyrazole?
The canonical SMILES for 5-phenyl-1H-pyrazole is c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-phenyl-1H-pyrazole?
The InChIKey is QSWVNSLELQJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H8N2/c4*1-2-4-8(5-3-1)9-6-7-10-11-9/h4*1-7H,(H,10,11).
What are the key properties of 5-phenyl-1H-pyrazole?
5-phenyl-1H-pyrazole has a molecular weight of 576.71 g/mol, XLogP of 8.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1H-pyrazole is sourced from PubChem (CID 139065798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).