N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide

C13H14N4O3 — CID 693865

IUPACN-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1c([N+](=O)[O-])cnn1C)c1ccccc1
InChIInChI=1S/C13H14N4O3/c1-3-16(10-7-5-4-6-8-10)13(18)12-11(17(19)20)9-14-15(12)2/h4-9H,3H2,1-2H3
InChIKeyRNILNDPDKSBATK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.00
Rot. Bonds4

About N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide

N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide (PubChem CID 693865) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
PubChem CID693865
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1c([N+](=O)[O-])cnn1C)c1ccccc1
InChIInChI=1S/C13H14N4O3/c1-3-16(10-7-5-4-6-8-10)13(18)12-11(17(19)20)9-14-15(12)2/h4-9H,3H2,1-2H3
InChIKeyRNILNDPDKSBATK-UHFFFAOYSA-N
XLogP2.00
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The IUPAC name of N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide (CID 693865) is N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide is CCN(C(=O)c1c([N+](=O)[O-])cnn1C)c1ccccc1.
What is the InChIKey of N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The InChIKey is RNILNDPDKSBATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-16(10-7-5-4-6-8-10)13(18)12-11(17(19)20)9-14-15(12)2/h4-9H,3H2,1-2H3.
What are the key properties of N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide?
N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-4-nitro-N-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 693865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).