N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide

C23H20ClF3N4O — CID 146900822

IUPACN-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2cc(F)cc(Cl)c2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H20ClF3N4O/c24-15-7-14(8-16(25)10-15)21-11-18(30-31-21)12-22(28-17-3-1-2-4-17)29-23(32)13-5-6-19(26)20(27)9-13/h5-11,17H,1-4,12H2,(H,30,31)(H,28,29,32)
InChIKeySWDBDLYLJYBVCR-UHFFFAOYSA-N
MW460.89 g/mol
LogP5.46
Rot. Bonds5

About N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide

N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide (PubChem CID 146900822) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
PubChem CID146900822
Molecular FormulaC23H20ClF3N4O
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC NameN-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2cc(F)cc(Cl)c2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H20ClF3N4O/c24-15-7-14(8-16(25)10-15)21-11-18(30-31-21)12-22(28-17-3-1-2-4-17)29-23(32)13-5-6-19(26)20(27)9-13/h5-11,17H,1-4,12H2,(H,30,31)(H,28,29,32)
InChIKeySWDBDLYLJYBVCR-UHFFFAOYSA-N
XLogP5.46
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 55.46
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

4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 162300827
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 147972242
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196

Frequently Asked Questions

What is the IUPAC name of N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide (CID 146900822) is N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide is O=C(N/C(Cc1cc(-c2cc(F)cc(Cl)c2)n[nH]1)=N\C1CCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide?
The InChIKey is SWDBDLYLJYBVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c24-15-7-14(8-16(25)10-15)21-11-18(30-31-21)12-22(28-17-3-1-2-4-17)29-23(32)13-5-6-19(26)20(27)9-13/h5-11,17H,1-4,12H2,(H,30,31)(H,28,29,32).
What are the key properties of N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide?
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide has a molecular weight of 460.89 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 146900822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).