4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide

C7H7BrN4O3 — CID 135829907

IUPAC4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H7BrN4O3/c1-2-3-9-7(13)5-4(8)6(11-10-5)12(14)15/h2H,1,3H2,(H,9,13)(H,10,11)
InChIKeyLFSFBLQUOQASTD-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.00
Rot. Bonds4

About 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide

4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide (PubChem CID 135829907) has the molecular formula C7H7BrN4O3 and a molecular weight of 275.06 g/mol. Its IUPAC name is 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
PubChem CID135829907
Molecular FormulaC7H7BrN4O3
Molecular Weight275.06 g/mol
Exact Mass273.97
IUPAC Name4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C7H7BrN4O3/c1-2-3-9-7(13)5-4(8)6(11-10-5)12(14)15/h2H,1,3H2,(H,9,13)(H,10,11)
InChIKeyLFSFBLQUOQASTD-UHFFFAOYSA-N
XLogP1.00
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide (CID 135829907) is 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide is C=CCNC(=O)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The InChIKey is LFSFBLQUOQASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O3/c1-2-3-9-7(13)5-4(8)6(11-10-5)12(14)15/h2H,1,3H2,(H,9,13)(H,10,11).
What are the key properties of 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide has a molecular weight of 275.06 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).