4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol

C15H10ClN3O3 — CID 3126074

IUPAC4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C15H10ClN3O3/c16-9-5-6-15(20)11(7-9)13-8-12(17-18-13)10-3-1-2-4-14(10)19(21)22/h1-8,20H,(H,17,18)
InChIKeyYBUYLNJZNUDBCW-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.01
Rot. Bonds3

About 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol

4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (PubChem CID 3126074) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
PubChem CID3126074
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESO=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C15H10ClN3O3/c16-9-5-6-15(20)11(7-9)13-8-12(17-18-13)10-3-1-2-4-14(10)19(21)22/h1-8,20H,(H,17,18)
InChIKeyYBUYLNJZNUDBCW-UHFFFAOYSA-N
XLogP4.01
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (CID 3126074) is 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1.
What is the InChIKey of 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is YBUYLNJZNUDBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-9-5-6-15(20)11(7-9)13-8-12(17-18-13)10-3-1-2-4-14(10)19(21)22/h1-8,20H,(H,17,18).
What are the key properties of 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 315.72 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 3126074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).