ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate

C17H18FN3O4 — CID 142382356

IUPACethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC2(C)CC2)c1
InChIInChI=1S/C17H18FN3O4/c1-3-25-16(22)13-6-12(21(23)24)7-14(18)15(13)11-8-19-20(9-11)10-17(2)4-5-17/h6-9H,3-5,10H2,1-2H3
InChIKeyQLAMEUALULGMHZ-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.57
Rot. Bonds6

About ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate

ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate (PubChem CID 142382356) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate
PubChem CID142382356
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Nameethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC2(C)CC2)c1
InChIInChI=1S/C17H18FN3O4/c1-3-25-16(22)13-6-12(21(23)24)7-14(18)15(13)11-8-19-20(9-11)10-17(2)4-5-17/h6-9H,3-5,10H2,1-2H3
InChIKeyQLAMEUALULGMHZ-UHFFFAOYSA-N
XLogP3.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate (CID 142382356) is ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(CC2(C)CC2)c1.
What is the InChIKey of ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate?
The InChIKey is QLAMEUALULGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-3-25-16(22)13-6-12(21(23)24)7-14(18)15(13)11-8-19-20(9-11)10-17(2)4-5-17/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate?
ethyl 3-fluoro-2-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate has a molecular weight of 347.35 g/mol, XLogP of 3.57, 6 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-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]-5-nitrobenzoate is sourced from PubChem (CID 142382356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).