4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide

C10H10Br2N6O3 — CID 135748040

IUPAC4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10Br2N6O3/c1-16(4-6-5(11)3-13-17(6)2)10(19)8-7(12)9(15-14-8)18(20)21/h3H,4H2,1-2H3,(H,14,15)
InChIKeySCEYWBJGNXRTAL-UHFFFAOYSA-N
MW422.04 g/mol
LogP1.85
Rot. Bonds4

About 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135748040) has the molecular formula C10H10Br2N6O3 and a molecular weight of 422.04 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135748040
Molecular FormulaC10H10Br2N6O3
Molecular Weight422.04 g/mol
Exact Mass419.92
IUPAC Name4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10Br2N6O3/c1-16(4-6-5(11)3-13-17(6)2)10(19)8-7(12)9(15-14-8)18(20)21/h3H,4H2,1-2H3,(H,14,15)
InChIKeySCEYWBJGNXRTAL-UHFFFAOYSA-N
XLogP1.85
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 51.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602
4,5-dibromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 19515419
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748085
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloropyrazol-1-yl)-N-methylpropanamide
CID 19458490
N-(1-adamantyl)-4-bromo-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748030
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19515638

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide (CID 135748040) is 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide is CN(Cc1c(Br)cnn1C)C(=O)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is SCEYWBJGNXRTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2N6O3/c1-16(4-6-5(11)3-13-17(6)2)10(19)8-7(12)9(15-14-8)18(20)21/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 422.04 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135748040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).