N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

C17H16BrN7O4 — CID 19567929

IUPACN-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C17H16BrN7O4/c1-23-7-5-14(21-23)17(27)20-12-4-2-3-11(9-12)19-15(26)6-8-24-10-13(18)16(22-24)25(28)29/h2-5,7,9-10H,6,8H2,1H3,(H,19,26)(H,20,27)
InChIKeyYOIYIBYWPVOVOH-UHFFFAOYSA-N
MW462.26 g/mol
LogP2.57
Rot. Bonds7

About N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19567929) has the molecular formula C17H16BrN7O4 and a molecular weight of 462.26 g/mol. Its IUPAC name is N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19567929
Molecular FormulaC17H16BrN7O4
Molecular Weight462.26 g/mol
Exact Mass461.04
IUPAC NameN-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C17H16BrN7O4/c1-23-7-5-14(21-23)17(27)20-12-4-2-3-11(9-12)19-15(26)6-8-24-10-13(18)16(22-24)25(28)29/h2-5,7,9-10H,6,8H2,1H3,(H,19,26)(H,20,27)
InChIKeyYOIYIBYWPVOVOH-UHFFFAOYSA-N
XLogP2.57
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-5-carboxamide
CID 19475191
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19567874
1-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707
N-[3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19511434
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
N-[3-[(1-ethylpyrazole-4-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19281171
1-methyl-N-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19563725
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19567929) is N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cccc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)c2)n1.
What is the InChIKey of N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is YOIYIBYWPVOVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7O4/c1-23-7-5-14(21-23)17(27)20-12-4-2-3-11(9-12)19-15(26)6-8-24-10-13(18)16(22-24)25(28)29/h2-5,7,9-10H,6,8H2,1H3,(H,19,26)(H,20,27).
What are the key properties of N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 462.26 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19567929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).