1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one

C12H10ClN3O3 — CID 62017114

IUPAC1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H10ClN3O3/c1-8(15-7-11(6-14-15)16(18)19)12(17)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyBURCJENWJDDTLD-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one

1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 62017114) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID62017114
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H10ClN3O3/c1-8(15-7-11(6-14-15)16(18)19)12(17)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyBURCJENWJDDTLD-UHFFFAOYSA-N
XLogP2.89
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.89
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

1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
CID 62023627
(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
CID 93455407
1-(4-bromophenyl)-2-(4-chloropyrazol-1-yl)propan-1-one
CID 54909777
4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
CID 831802
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
(2R)-N-(2,3-dichlorophenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7366681
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 97340692
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one (CID 62017114) is 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one is CC(C(=O)c1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is BURCJENWJDDTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-8(15-7-11(6-14-15)16(18)19)12(17)9-2-4-10(13)5-3-9/h2-8H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one?
1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 279.68 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 62017114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).