4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

C16H18BrN9O4 — CID 19567947

IUPAC4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)cnn2C)cnn1C
InChIInChI=1S/C16H18BrN9O4/c1-9-11(6-18-23(9)2)21-16(28)14-12(7-19-24(14)3)20-13(27)4-5-25-8-10(17)15(22-25)26(29)30/h6-8H,4-5H2,1-3H3,(H,20,27)(H,21,28)
InChIKeyWQXXLRJWTQAPQU-UHFFFAOYSA-N
MW480.28 g/mol
LogP1.61
Rot. Bonds7

About 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 19567947) has the molecular formula C16H18BrN9O4 and a molecular weight of 480.28 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
PubChem CID19567947
Molecular FormulaC16H18BrN9O4
Molecular Weight480.28 g/mol
Exact Mass479.07
IUPAC Name4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)cnn2C)cnn1C
InChIInChI=1S/C16H18BrN9O4/c1-9-11(6-18-23(9)2)21-16(28)14-12(7-19-24(14)3)20-13(27)4-5-25-8-10(17)15(22-25)26(29)30/h6-8H,4-5H2,1-3H3,(H,20,27)(H,21,28)
InChIKeyWQXXLRJWTQAPQU-UHFFFAOYSA-N
XLogP1.61
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19529522
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19411125
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19567929
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19336553
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
N-(1,5-dimethylpyrazol-4-yl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555805
4-[3-(benzenesulfonyl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19585255
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[3-(3-methylpyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19559513
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (CID 19567947) is 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)cnn2C)cnn1C.
What is the InChIKey of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is WQXXLRJWTQAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN9O4/c1-9-11(6-18-23(9)2)21-16(28)14-12(7-19-24(14)3)20-13(27)4-5-25-8-10(17)15(22-25)26(29)30/h6-8H,4-5H2,1-3H3,(H,20,27)(H,21,28).
What are the key properties of 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 480.28 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19567947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).