N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide

C18H18BrN7O4 — CID 19529749

IUPACN-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C18H18BrN7O4/c1-3-24-14(7-8-20-24)18(28)22-13-6-4-5-12(9-13)21-15(27)10-25-11(2)16(19)17(23-25)26(29)30/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyHTUBNGHXNSCUBT-UHFFFAOYSA-N
MW476.29 g/mol
LogP2.97
Rot. Bonds7

About N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide

N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 19529749) has the molecular formula C18H18BrN7O4 and a molecular weight of 476.29 g/mol. Its IUPAC name is N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
PubChem CID19529749
Molecular FormulaC18H18BrN7O4
Molecular Weight476.29 g/mol
Exact Mass475.06
IUPAC NameN-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C18H18BrN7O4/c1-3-24-14(7-8-20-24)18(28)22-13-6-4-5-12(9-13)21-15(27)10-25-11(2)16(19)17(23-25)26(29)30/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyHTUBNGHXNSCUBT-UHFFFAOYSA-N
XLogP2.97
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 52.97
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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1258800
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480818
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
N-[3-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19541604
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19555628
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19264997
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide (CID 19529749) is N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1.
What is the InChIKey of N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is HTUBNGHXNSCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O4/c1-3-24-14(7-8-20-24)18(28)22-13-6-4-5-12(9-13)21-15(27)10-25-11(2)16(19)17(23-25)26(29)30/h4-9H,3,10H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide?
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 476.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19529749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).