4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide

C10H11BrN6O3 — CID 135803416

IUPAC4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c1C
InChIInChI=1S/C10H11BrN6O3/c1-3-16-5(2)6(4-12-16)13-10(18)8-7(11)9(15-14-8)17(19)20/h4H,3H2,1-2H3,(H,13,18)(H,14,15)
InChIKeyYLZXRSYMFVWYGB-UHFFFAOYSA-N
MW343.14 g/mol
LogP1.86
Rot. Bonds4

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

4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803416) has the molecular formula C10H11BrN6O3 and a molecular weight of 343.14 g/mol. Its IUPAC name is 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803416
Molecular FormulaC10H11BrN6O3
Molecular Weight343.14 g/mol
Exact Mass342.01
IUPAC Name4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCn1ncc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c1C
InChIInChI=1S/C10H11BrN6O3/c1-3-16-5(2)6(4-12-16)13-10(18)8-7(11)9(15-14-8)17(19)20/h4H,3H2,1-2H3,(H,13,18)(H,14,15)
InChIKeyYLZXRSYMFVWYGB-UHFFFAOYSA-N
XLogP1.86
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 51.86
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'}

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Related Compounds

4,5-dibromo-N-(1-ethyl-5-methylpyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 19508603
N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264018
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
CID 19394271
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 135803494
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135619739
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
4-bromo-N-[1-(4-methylphenyl)propyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829976

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803416) is 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide is CCn1ncc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c1C.
What is the InChIKey of 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is YLZXRSYMFVWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN6O3/c1-3-16-5(2)6(4-12-16)13-10(18)8-7(11)9(15-14-8)17(19)20/h4H,3H2,1-2H3,(H,13,18)(H,14,15).
What are the key properties of 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 343.14 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).