[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C19H16FN5O5 — CID 42040969

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O5/c1-11-8-17(24(23-11)13-4-2-12(20)3-5-13)22-18(26)10-30-19(27)15-9-14(25(28)29)6-7-16(15)21/h2-9H,10,21H2,1H3,(H,22,26)
InChIKeyJEHXIMMCUJZWNB-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.61
Rot. Bonds6

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 42040969) has the molecular formula C19H16FN5O5 and a molecular weight of 413.37 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID42040969
Molecular FormulaC19H16FN5O5
Molecular Weight413.37 g/mol
Exact Mass413.11
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN5O5/c1-11-8-17(24(23-11)13-4-2-12(20)3-5-13)22-18(26)10-30-19(27)15-9-14(25(28)29)6-7-16(15)21/h2-9H,10,21H2,1H3,(H,22,26)
InChIKeyJEHXIMMCUJZWNB-UHFFFAOYSA-N
XLogP2.61
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 42040969) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is JEHXIMMCUJZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O5/c1-11-8-17(24(23-11)13-4-2-12(20)3-5-13)22-18(26)10-30-19(27)15-9-14(25(28)29)6-7-16(15)21/h2-9H,10,21H2,1H3,(H,22,26).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 413.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 42040969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).