4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

C12H9Br2ClN4O3 — CID 19476887

IUPAC4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1Cl
InChIInChI=1S/C12H9Br2ClN4O3/c1-5-9(15)11(18(2)17-5)12(20)16-10-7(13)3-6(19(21)22)4-8(10)14/h3-4H,1-2H3,(H,16,20)
InChIKeyQGUUHZTUQPARKJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.07
Rot. Bonds3

About 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19476887) has the molecular formula C12H9Br2ClN4O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19476887
Molecular FormulaC12H9Br2ClN4O3
Molecular Weight452.49 g/mol
Exact Mass449.87
IUPAC Name4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1Cl
InChIInChI=1S/C12H9Br2ClN4O3/c1-5-9(15)11(18(2)17-5)12(20)16-10-7(13)3-6(19(21)22)4-8(10)14/h3-4H,1-2H3,(H,16,20)
InChIKeyQGUUHZTUQPARKJ-UHFFFAOYSA-N
XLogP4.07
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
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-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19448346
N-(2,6-dibromo-4-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 19475556
N-(2,6-dibromo-4-nitrophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525733
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
4-chloro-1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 3604338
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
N-(4-acetylphenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476903
N-(2,6-dibromo-4-nitrophenyl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (CID 19476887) is 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1Cl.
What is the InChIKey of 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is QGUUHZTUQPARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClN4O3/c1-5-9(15)11(18(2)17-5)12(20)16-10-7(13)3-6(19(21)22)4-8(10)14/h3-4H,1-2H3,(H,16,20).
What are the key properties of 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-dibromo-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).