3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol

C18H14ClN5O — CID 139391844

IUPAC3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2cc(-c3ccc(-n4cccn4)cc3)[nH]n2)c(Cl)c1
InChIInChI=1S/C18H14ClN5O/c19-15-10-14(25)6-7-16(15)21-18-11-17(22-23-18)12-2-4-13(5-3-12)24-9-1-8-20-24/h1-11,25H,(H2,21,22,23)
InChIKeyOVJPGIGNWARLNQ-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.36
Rot. Bonds4

About 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol

3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol (PubChem CID 139391844) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol.

Molecular Properties

Compound Name3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol
PubChem CID139391844
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol
SMILESOc1ccc(Nc2cc(-c3ccc(-n4cccn4)cc3)[nH]n2)c(Cl)c1
InChIInChI=1S/C18H14ClN5O/c19-15-10-14(25)6-7-16(15)21-18-11-17(22-23-18)12-2-4-13(5-3-12)24-9-1-8-20-24/h1-11,25H,(H2,21,22,23)
InChIKeyOVJPGIGNWARLNQ-UHFFFAOYSA-N
XLogP4.36
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.36
H-Bond Donors ≤ 53
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 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol?
The IUPAC name of 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol (CID 139391844) is 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol.
What is the SMILES notation for 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol?
The canonical SMILES for 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol is Oc1ccc(Nc2cc(-c3ccc(-n4cccn4)cc3)[nH]n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol?
The InChIKey is OVJPGIGNWARLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-15-10-14(25)6-7-16(15)21-18-11-17(22-23-18)12-2-4-13(5-3-12)24-9-1-8-20-24/h1-11,25H,(H2,21,22,23).
What are the key properties of 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol?
3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol has a molecular weight of 351.80 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol is sourced from PubChem (CID 139391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).