(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone

C10H6ClN3O3 — CID 674632

IUPAC(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIInChI=1S/C10H6ClN3O3/c11-8-5-12-13(6-8)10(15)7-2-1-3-9(4-7)14(16)17/h1-6H
InChIKeyBKMXGSZQEWHCJH-UHFFFAOYSA-N
MW251.63 g/mol
LogP2.13
Rot. Bonds2

About (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone

(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone (PubChem CID 674632) has the molecular formula C10H6ClN3O3 and a molecular weight of 251.63 g/mol. Its IUPAC name is (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone
PubChem CID674632
Molecular FormulaC10H6ClN3O3
Molecular Weight251.63 g/mol
Exact Mass251.01
IUPAC Name(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIInChI=1S/C10H6ClN3O3/c11-8-5-12-13(6-8)10(15)7-2-1-3-9(4-7)14(16)17/h1-6H
InChIKeyBKMXGSZQEWHCJH-UHFFFAOYSA-N
XLogP2.13
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 52.13
H-Bond Donors ≤ 50
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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Related Compounds

4-chloro-1-(4-fluorobenzoyl)-1H-pyrazole
CID 674652
1-[(2-methylphenyl)carbonyl]-4-nitro-1H-pyrazole
CID 674641
1-benzoyl-4-nitro-1H-pyrazole
CID 674651
(3-nitro-1H-pyrazol-1-yl)(phenyl)methanone
CID 700133
3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole
CID 768298
(4-Chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
4-chloro-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 2168639
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,5-bisnitro-4-methylbenzamide
CID 7028277
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842454
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 896021
Pyrazole, 1-(2-fluorobenzoyl)-4-nitro-
CID 579427

Frequently Asked Questions

What is the IUPAC name of (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone (CID 674632) is (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1.
What is the InChIKey of (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is BKMXGSZQEWHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3/c11-8-5-12-13(6-8)10(15)7-2-1-3-9(4-7)14(16)17/h1-6H.
What are the key properties of (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone?
(4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 251.63 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropyrazol-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 674632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).