ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate

C15H17FN4O4 — CID 12888777

IUPACethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H17FN4O4/c1-3-7-19-9-11(15(21)24-4-2)14(18-19)17-12-6-5-10(16)8-13(12)20(22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyMNYZVKNYMHFUHJ-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate

ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate (PubChem CID 12888777) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate
PubChem CID12888777
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Nameethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H17FN4O4/c1-3-7-19-9-11(15(21)24-4-2)14(18-19)17-12-6-5-10(16)8-13(12)20(22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyMNYZVKNYMHFUHJ-UHFFFAOYSA-N
XLogP3.26
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate (CID 12888777) is ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate is CCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate?
The InChIKey is MNYZVKNYMHFUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-3-7-19-9-11(15(21)24-4-2)14(18-19)17-12-6-5-10(16)8-13(12)20(22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate?
ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate has a molecular weight of 336.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-nitroanilino)-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 12888777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).