2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol

C16H14N6O — CID 139267186

IUPAC2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1C1=NNC(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C16H14N6O/c23-15-4-2-1-3-12(15)14-9-13(17-18-14)10-5-7-11(8-6-10)16-19-21-22-20-16/h1-8,13,17,23H,9H2,(H,19,20,21,22)
InChIKeyGFBPRRHRFQAVLH-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.01
Rot. Bonds3

About 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol

2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 139267186) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID139267186
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1C1=NNC(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C16H14N6O/c23-15-4-2-1-3-12(15)14-9-13(17-18-14)10-5-7-11(8-6-10)16-19-21-22-20-16/h1-8,13,17,23H,9H2,(H,19,20,21,22)
InChIKeyGFBPRRHRFQAVLH-UHFFFAOYSA-N
XLogP2.01
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 139267186) is 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol is Oc1ccccc1C1=NNC(c2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is GFBPRRHRFQAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c23-15-4-2-1-3-12(15)14-9-13(17-18-14)10-5-7-11(8-6-10)16-19-21-22-20-16/h1-8,13,17,23H,9H2,(H,19,20,21,22).
What are the key properties of 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 306.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2H-tetrazol-5-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 139267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).