[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone

C20H18FN3O2 — CID 70103088

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone
SMILESCCOC=Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O2/c1-2-26-11-10-13-4-3-5-15(12-13)19(25)17-18(23-24-20(17)22)14-6-8-16(21)9-7-14/h3-12H,2H2,1H3,(H3,22,23,24)
InChIKeyONZITHDMABJIQO-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.04
Rot. Bonds6

About [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone (PubChem CID 70103088) 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-(2-ethoxyethenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone
PubChem CID70103088
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone
SMILESCCOC=Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O2/c1-2-26-11-10-13-4-3-5-15(12-13)19(25)17-18(23-24-20(17)22)14-6-8-16(21)9-7-14/h3-12H,2H2,1H3,(H3,22,23,24)
InChIKeyONZITHDMABJIQO-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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Related Compounds

(5-methyl-3-phenyl-1H-pyrazol-4-yl)-phenylmethanone
CID 10777890
3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbohydrazide
CID 3592853
1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
CID 22616285
[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 24861476
1-[3-(3-fluorophenyl)-5-phenyl-1H-pyrazol-4-yl]ethanone
CID 54513158
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[2-(1-hydroxycyclopentyl)ethyl]phenyl]methanone
CID 67013209
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 67014080
2-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]ethenesulfonamide
CID 67014428
1-[5-phenyl-3-[3-[3-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-4-yl]ethanone
CID 67717245
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69404648
2-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]ethanesulfonamide
CID 69405195
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69405253

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone (CID 70103088) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone is CCOC=Cc1cccc(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-(2-ethoxyethenyl)phenyl]methanone?
The InChIKey is ONZITHDMABJIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-2-26-11-10-13-4-3-5-15(12-13)19(25)17-18(23-24-20(17)22)14-6-8-16(21)9-7-14/h3-12H,2H2,1H3,(H3,22,23,24).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-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-(2-ethoxyethenyl)phenyl]methanone is sourced from PubChem (CID 70103088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).