4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide

C11H7Br2N5O5 — CID 19508577

IUPAC4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2n[nH]c(Br)c2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7Br2N5O5/c1-4-6(17(20)21)2-5(3-7(4)18(22)23)14-11(19)9-8(12)10(13)16-15-9/h2-3H,1H3,(H,14,19)(H,15,16)
InChIKeyUBHJHAHHDSZNJW-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.31
Rot. Bonds4

About 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide

4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508577) has the molecular formula C11H7Br2N5O5 and a molecular weight of 449.02 g/mol. Its IUPAC name is 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide
PubChem CID19508577
Molecular FormulaC11H7Br2N5O5
Molecular Weight449.02 g/mol
Exact Mass446.88
IUPAC Name4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2n[nH]c(Br)c2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7Br2N5O5/c1-4-6(17(20)21)2-5(3-7(4)18(22)23)14-11(19)9-8(12)10(13)16-15-9/h2-3H,1H3,(H,14,19)(H,15,16)
InChIKeyUBHJHAHHDSZNJW-UHFFFAOYSA-N
XLogP3.31
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
CID 19508447
4,5-dibromo-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 19508436
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803330
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
CID 5356553
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4,5-dibromo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508563
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309
4,5-dibromo-N-(1-ethyl-5-methylpyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 19508603
4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135829919

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide (CID 19508577) is 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide is Cc1c([N+](=O)[O-])cc(NC(=O)c2n[nH]c(Br)c2Br)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is UBHJHAHHDSZNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N5O5/c1-4-6(17(20)21)2-5(3-7(4)18(22)23)14-11(19)9-8(12)10(13)16-15-9/h2-3H,1H3,(H,14,19)(H,15,16).
What are the key properties of 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide?
4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).