3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C18H13FN4O3 — CID 6889164

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13FN4O3/c19-13-4-1-11(2-5-13)9-20-23-18(24)15-8-14(21-22-15)12-3-6-16-17(7-12)26-10-25-16/h1-9H,10H2,(H,21,22)(H,23,24)/b20-9+
InChIKeyIVFBUBVFLGTTPX-AWQFTUOYSA-N
MW352.33 g/mol
LogP2.71
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6889164) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6889164
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H13FN4O3/c19-13-4-1-11(2-5-13)9-20-23-18(24)15-8-14(21-22-15)12-3-6-16-17(7-12)26-10-25-16/h1-9H,10H2,(H,21,22)(H,23,24)/b20-9+
InChIKeyIVFBUBVFLGTTPX-AWQFTUOYSA-N
XLogP2.71
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6889164) is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is IVFBUBVFLGTTPX-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c19-13-4-1-11(2-5-13)9-20-23-18(24)15-8-14(21-22-15)12-3-6-16-17(7-12)26-10-25-16/h1-9H,10H2,(H,21,22)(H,23,24)/b20-9+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 352.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).