4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide

C21H19F2N5O — CID 137128436

IUPAC4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
SMILESO=C(N/C(=N\c1cc(-c2ccc(F)cc2)[nH]n1)N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H19F2N5O/c22-16-7-3-14(4-8-16)18-13-19(27-26-18)24-21(28-11-1-2-12-28)25-20(29)15-5-9-17(23)10-6-15/h3-10,13H,1-2,11-12H2,(H2,24,25,26,27,29)
InChIKeyACDZMBQIKLSJPM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.87
Rot. Bonds3

About 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide

4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide (PubChem CID 137128436) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
PubChem CID137128436
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide
SMILESO=C(N/C(=N\c1cc(-c2ccc(F)cc2)[nH]n1)N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H19F2N5O/c22-16-7-3-14(4-8-16)18-13-19(27-26-18)24-21(28-11-1-2-12-28)25-20(29)15-5-9-17(23)10-6-15/h3-10,13H,1-2,11-12H2,(H2,24,25,26,27,29)
InChIKeyACDZMBQIKLSJPM-UHFFFAOYSA-N
XLogP3.87
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2814962
N-phenyl-3-(2-phenylacetamido)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
CID 23645988
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
N-{5-[(2R)-2-fluoro-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide
CID 11994444
N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-fluorobenzamide
CID 23645980
N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-3-fluorobenzamide
CID 23645983
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 11587983
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide (CID 137128436) is 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide is O=C(N/C(=N\c1cc(-c2ccc(F)cc2)[nH]n1)N1CCCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
The InChIKey is ACDZMBQIKLSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-16-7-3-14(4-8-16)18-13-19(27-26-18)24-21(28-11-1-2-12-28)25-20(29)15-5-9-17(23)10-6-15/h3-10,13H,1-2,11-12H2,(H2,24,25,26,27,29).
What are the key properties of 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide?
4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide has a molecular weight of 395.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-C-pyrrolidin-1-ylcarbonimidoyl]benzamide is sourced from PubChem (CID 137128436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).