5-(4-chloro-3-nitrophenyl)-1H-pyrazole

C9H6ClN3O2 — CID 2764602

IUPAC5-(4-chloro-3-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1Cl
InChIInChI=1S/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(H,11,12)
InChIKeyVRIZLQCYTFMVBD-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.64
Rot. Bonds2

About 5-(4-chloro-3-nitrophenyl)-1H-pyrazole

5-(4-chloro-3-nitrophenyl)-1H-pyrazole (PubChem CID 2764602) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-1H-pyrazole
PubChem CID2764602
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name5-(4-chloro-3-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1Cl
InChIInChI=1S/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(H,11,12)
InChIKeyVRIZLQCYTFMVBD-UHFFFAOYSA-N
XLogP2.64
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-chloro-3-nitrophenyl)-1H-pyrazole?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-1H-pyrazole (CID 2764602) is 5-(4-chloro-3-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-1H-pyrazole is O=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-1H-pyrazole?
The InChIKey is VRIZLQCYTFMVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(H,11,12).
What are the key properties of 5-(4-chloro-3-nitrophenyl)-1H-pyrazole?
5-(4-chloro-3-nitrophenyl)-1H-pyrazole has a molecular weight of 223.62 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 2764602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).