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

C18H23FN4O4 — CID 12888775

IUPACethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate
SMILESCCCCCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H23FN4O4/c1-3-5-6-7-10-22-12-14(18(24)27-4-2)17(21-22)20-15-9-8-13(19)11-16(15)23(25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyPPRPJBBXMRQHKE-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.43
Rot. Bonds10

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

ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate (PubChem CID 12888775) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate
PubChem CID12888775
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Nameethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate
SMILESCCCCCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H23FN4O4/c1-3-5-6-7-10-22-12-14(18(24)27-4-2)17(21-22)20-15-9-8-13(19)11-16(15)23(25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyPPRPJBBXMRQHKE-UHFFFAOYSA-N
XLogP4.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-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-hexylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate (CID 12888775) is ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate is CCCCCCn1cc(C(=O)OCC)c(Nc2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate?
The InChIKey is PPRPJBBXMRQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-3-5-6-7-10-22-12-14(18(24)27-4-2)17(21-22)20-15-9-8-13(19)11-16(15)23(25)26/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate?
ethyl 3-(4-fluoro-2-nitroanilino)-1-hexylpyrazole-4-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 4.43, 10 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-hexylpyrazole-4-carboxylate is sourced from PubChem (CID 12888775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).