5-phenyl-1H-pyrazole

C54H48N12 — CID 139065503

IUPAC5-phenyl-1H-pyrazole
SMILESc1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/6C9H8N2/c6*1-2-4-8(5-3-1)9-6-7-10-11-9/h6*1-7H,(H,10,11)
InChIKeyVVHUNPCOPDLDSL-UHFFFAOYSA-N
MW865.06 g/mol
LogP12.46
Rot. Bonds6

About 5-phenyl-1H-pyrazole

5-phenyl-1H-pyrazole (PubChem CID 139065503) has the molecular formula C54H48N12 and a molecular weight of 865.06 g/mol. Its IUPAC name is 5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-phenyl-1H-pyrazole
PubChem CID139065503
Molecular FormulaC54H48N12
Molecular Weight865.06 g/mol
Exact Mass864.41
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.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/6C9H8N2/c6*1-2-4-8(5-3-1)9-6-7-10-11-9/h6*1-7H,(H,10,11)
InChIKeyVVHUNPCOPDLDSL-UHFFFAOYSA-N
XLogP12.46
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.06
LogP ≤ 512.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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 139065503) 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.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-phenyl-1H-pyrazole?
The InChIKey is VVHUNPCOPDLDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H8N2/c6*1-2-4-8(5-3-1)9-6-7-10-11-9/h6*1-7H,(H,10,11).
What are the key properties of 5-phenyl-1H-pyrazole?
5-phenyl-1H-pyrazole has a molecular weight of 865.06 g/mol, XLogP of 12.46, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1H-pyrazole is sourced from PubChem (CID 139065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).