(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone

C12H10ClN3O3 — CID 2257691

IUPAC(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H10ClN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-4-3-5-10(6-9)16(18)19/h3-6H,1-2H3
InChIKeyUNCODQNESIWJHU-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.75
Rot. Bonds2

About (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone

(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone (PubChem CID 2257691) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
PubChem CID2257691
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H10ClN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-4-3-5-10(6-9)16(18)19/h3-6H,1-2H3
InChIKeyUNCODQNESIWJHU-UHFFFAOYSA-N
XLogP2.75
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.75
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

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
(4,5-dimethyltriazol-1-yl)-(3-nitrophenyl)methanone
CID 121222993
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
3-nitrobenzoyl iodide
CID 87511250
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(2-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 3883936
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone (CID 2257691) is (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone is Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is UNCODQNESIWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-4-3-5-10(6-9)16(18)19/h3-6H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone?
(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 279.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 2257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).