(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone

C12H9BrClN3O3 — CID 603525

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1Br
InChIInChI=1S/C12H9BrClN3O3/c1-6-11(13)7(2)16(15-6)12(18)9-5-8(17(19)20)3-4-10(9)14/h3-5H,1-2H3
InChIKeyGGPUIFKDHLJARS-UHFFFAOYSA-N
MW358.58 g/mol
LogP3.51
Rot. Bonds2

About (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone (PubChem CID 603525) has the molecular formula C12H9BrClN3O3 and a molecular weight of 358.58 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
PubChem CID603525
Molecular FormulaC12H9BrClN3O3
Molecular Weight358.58 g/mol
Exact Mass356.95
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1Br
InChIInChI=1S/C12H9BrClN3O3/c1-6-11(13)7(2)16(15-6)12(18)9-5-8(17(19)20)3-4-10(9)14/h3-5H,1-2H3
InChIKeyGGPUIFKDHLJARS-UHFFFAOYSA-N
XLogP3.51
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 53.51
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-chlorophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 3883936
(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
CID 161054765
CID 161054765
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 896244
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone (CID 603525) is (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone is Cc1nn(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The InChIKey is GGPUIFKDHLJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3/c1-6-11(13)7(2)16(15-6)12(18)9-5-8(17(19)20)3-4-10(9)14/h3-5H,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone has a molecular weight of 358.58 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone is sourced from PubChem (CID 603525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).