[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone

C20H18FN3O2 — CID 70103087

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone
SMILESC=C(OCC)c1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O2/c1-3-26-12(2)14-5-4-6-15(11-14)19(25)17-18(23-24-20(17)22)13-7-9-16(21)10-8-13/h4-11H,2-3H2,1H3,(H3,22,23,24)
InChIKeyZVQGLJNZDGSEDS-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.04
Rot. Bonds6

About [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone (PubChem CID 70103087) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone
PubChem CID70103087
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone
SMILESC=C(OCC)c1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O2/c1-3-26-12(2)14-5-4-6-15(11-14)19(25)17-18(23-24-20(17)22)13-7-9-16(21)10-8-13/h4-11H,2-3H2,1H3,(H3,22,23,24)
InChIKeyZVQGLJNZDGSEDS-UHFFFAOYSA-N
XLogP4.04
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone (CID 70103087) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone is C=C(OCC)c1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1.
What is the InChIKey of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone?
The InChIKey is ZVQGLJNZDGSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-3-26-12(2)14-5-4-6-15(11-14)19(25)17-18(23-24-20(17)22)13-7-9-16(21)10-8-13/h4-11H,2-3H2,1H3,(H3,22,23,24).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone has a molecular weight of 351.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(1-ethoxyethenyl)phenyl]methanone is sourced from PubChem (CID 70103087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).