4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol

C21H17N3O3 — CID 135566832

IUPAC4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
InChIKeyVIJBEUTVNBPGIU-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.60
Rot. Bonds4

About 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol

4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol (PubChem CID 135566832) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol
PubChem CID135566832
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol
SMILESOc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
InChIKeyVIJBEUTVNBPGIU-UHFFFAOYSA-N
XLogP4.60
TPSA101.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol?
The IUPAC name of 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol (CID 135566832) is 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol.
What is the SMILES notation for 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol?
The canonical SMILES for 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol is Oc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol?
The InChIKey is VIJBEUTVNBPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24).
What are the key properties of 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol?
4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol has a molecular weight of 359.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyanilino)-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol is sourced from PubChem (CID 135566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).