4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide

C11H15BrN4O3 — CID 4080129

IUPAC4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C11H15BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3H,1,4-7H2,2H3,(H,13,17)
InChIKeyYOGMXBCQKOUFKC-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.94
Rot. Bonds7

About 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide

4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide (PubChem CID 4080129) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide
PubChem CID4080129
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C11H15BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3H,1,4-7H2,2H3,(H,13,17)
InChIKeyYOGMXBCQKOUFKC-UHFFFAOYSA-N
XLogP1.94
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 5055739
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cycloheptylacetamide
CID 1509848
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106233
2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-(2-methoxyethyl)acetamide
CID 3106234
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-cyclohexylbutanamide
CID 4080128
4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-propylbutanamide
CID 22427668
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(cyanomethyl)acetamide
CID 1741379
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylacetamide
CID 749068
2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-(2-methylpropyl)acetamide
CID 749616
2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-(methylethyl)propanamide
CID 2980840

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide?
The IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide (CID 4080129) is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide?
The canonical SMILES for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide is C=CCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide?
The InChIKey is YOGMXBCQKOUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3H,1,4-7H2,2H3,(H,13,17).
What are the key properties of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide?
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide has a molecular weight of 331.17 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-prop-2-enylbutanamide is sourced from PubChem (CID 4080129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).