1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one

C6H6ClN3O3 — CID 19620827

IUPAC1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C6H6ClN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3H,2H2,1H3
InChIKeyLCLIUCWYYKKEAR-UHFFFAOYSA-N
MW203.59 g/mol
LogP1.03
Rot. Bonds3

About 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one

1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one (PubChem CID 19620827) has the molecular formula C6H6ClN3O3 and a molecular weight of 203.59 g/mol. Its IUPAC name is 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
PubChem CID19620827
Molecular FormulaC6H6ClN3O3
Molecular Weight203.59 g/mol
Exact Mass203.01
IUPAC Name1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C6H6ClN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3H,2H2,1H3
InChIKeyLCLIUCWYYKKEAR-UHFFFAOYSA-N
XLogP1.03
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 51.03
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-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073978
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072473
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
CID 79391273
4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one (CID 19620827) is 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one is CC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one?
The InChIKey is LCLIUCWYYKKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3H,2H2,1H3.
What are the key properties of 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one?
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one has a molecular weight of 203.59 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one is sourced from PubChem (CID 19620827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).