4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide

C11H17BrN4O3 — CID 22427668

IUPAC4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C11H17BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3-7H2,1-2H3,(H,13,17)
InChIKeyVNWCDPQAMQXFBB-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.17
Rot. Bonds7

About 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide

4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide (PubChem CID 22427668) has the molecular formula C11H17BrN4O3 and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide.

Molecular Properties

Compound Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide
PubChem CID22427668
Molecular FormulaC11H17BrN4O3
Molecular Weight333.19 g/mol
Exact Mass332.05
IUPAC Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C11H17BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3-7H2,1-2H3,(H,13,17)
InChIKeyVNWCDPQAMQXFBB-UHFFFAOYSA-N
XLogP2.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide?
The IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide (CID 22427668) is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide.
What is the SMILES notation for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide?
The canonical SMILES for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide is CCCNC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide?
The InChIKey is VNWCDPQAMQXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O3/c1-3-6-13-9(17)5-4-7-15-8(2)10(12)11(14-15)16(18)19/h3-7H2,1-2H3,(H,13,17).
What are the key properties of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide?
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propylbutanamide has a molecular weight of 333.19 g/mol, XLogP of 2.17, 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-propylbutanamide is sourced from PubChem (CID 22427668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).