4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide

C13H13BrN4O3 — CID 1225392

IUPAC4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H13BrN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-11-6-9(18(20)21)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyMPFMIFFTLBLJEZ-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.13
Rot. Bonds4

About 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide

4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 1225392) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
PubChem CID1225392
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H13BrN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-11-6-9(18(20)21)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyMPFMIFFTLBLJEZ-UHFFFAOYSA-N
XLogP3.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.13
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-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide (CID 1225392) is 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is MPFMIFFTLBLJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-11-6-9(18(20)21)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 353.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 1225392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).