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

C16H13N3O4 — CID 3126075

IUPAC4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C16H13N3O4/c1-23-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)
InChIKeyPCVVSFGHNIMERT-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.37
Rot. Bonds4

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

4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (PubChem CID 3126075) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
PubChem CID3126075
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIInChI=1S/C16H13N3O4/c1-23-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)
InChIKeyPCVVSFGHNIMERT-UHFFFAOYSA-N
XLogP3.37
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol (CID 3126075) is 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1.
What is the InChIKey of 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is PCVVSFGHNIMERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-23-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18).
What are the key properties of 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol?
4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 311.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 3126075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).