4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide

C22H19ClF2N4O — CID 146900828

IUPAC4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF2N4O/c23-18-9-6-14(10-19(18)25)22(30)27-21(26-16-2-1-3-16)12-17-11-20(29-28-17)13-4-7-15(24)8-5-13/h4-11,16H,1-3,12H2,(H,28,29)(H,26,27,30)
InChIKeyPWVTUDJEIPJGIX-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.93
Rot. Bonds5

About 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide

4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide (PubChem CID 146900828) has the molecular formula C22H19ClF2N4O and a molecular weight of 428.87 g/mol. Its IUPAC name is 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
PubChem CID146900828
Molecular FormulaC22H19ClF2N4O
Molecular Weight428.87 g/mol
Exact Mass428.12
IUPAC Name4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF2N4O/c23-18-9-6-14(10-19(18)25)22(30)27-21(26-16-2-1-3-16)12-17-11-20(29-28-17)13-4-7-15(24)8-5-13/h4-11,16H,1-3,12H2,(H,28,29)(H,26,27,30)
InChIKeyPWVTUDJEIPJGIX-UHFFFAOYSA-N
XLogP4.93
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.93
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-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 162300827
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 146900187
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
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
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide (CID 146900828) is 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide is O=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The InChIKey is PWVTUDJEIPJGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O/c23-18-9-6-14(10-19(18)25)22(30)27-21(26-16-2-1-3-16)12-17-11-20(29-28-17)13-4-7-15(24)8-5-13/h4-11,16H,1-3,12H2,(H,28,29)(H,26,27,30).
What are the key properties of 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide has a molecular weight of 428.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 146900828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).