ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate

C17H14FN3O4 — CID 150234973

IUPACethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C17H14FN3O4/c1-3-25-17(22)13-7-12(21(23)24)8-14(18)16(13)10-4-5-11-9-19-20(2)15(11)6-10/h4-9H,3H2,1-2H3
InChIKeyFWHPEEOLMSQHFT-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.46
Rot. Bonds4

About ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate

ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate (PubChem CID 150234973) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate
PubChem CID150234973
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Nameethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C17H14FN3O4/c1-3-25-17(22)13-7-12(21(23)24)8-14(18)16(13)10-4-5-11-9-19-20(2)15(11)6-10/h4-9H,3H2,1-2H3
InChIKeyFWHPEEOLMSQHFT-UHFFFAOYSA-N
XLogP3.46
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
Ethyl 4-(1-ethylindazol-3-yl)benzoate
CID 44451602
Ethyl 4-(1-methylindazol-3-yl)benzoate
CID 44451627
Methyl 1-methyl-1H-indazole-6-carboxylate
CID 22598983
Ethyl 4-(1-butylindazol-3-yl)benzoate
CID 44451549
Ethyl 4-(1-propylindazol-3-yl)benzoate
CID 44451600
Ethyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451675
Ethyl 4-[1-[(3-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451701
Methyl 4-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623710
4-[5-[(4,5-Dimethyl-2-nitrophenyl)methyl]indazol-1-yl]benzoic acid
CID 155534637
methyl 4-[(2-nitrophenyl)methylamino]-1H-indazole-6-carboxylate
CID 168273724
[1-Benzyl-3(ethoxycarbonylphenyl)-indazole]
CID 53898680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate (CID 150234973) is ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1ccc2cnn(C)c2c1.
What is the InChIKey of ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate?
The InChIKey is FWHPEEOLMSQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-3-25-17(22)13-7-12(21(23)24)8-14(18)16(13)10-4-5-11-9-19-20(2)15(11)6-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate?
ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate has a molecular weight of 343.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-(1-methylindazol-6-yl)-5-nitrobenzoate is sourced from PubChem (CID 150234973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).