N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C22H20F3N5O — CID 126625739

IUPACN-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCc1ccc(-c2cc(N/C(=N/C3CCC3)NC(=O)c3ccc(F)c(F)c3)n[nH]2)cc1F
InChIInChI=1S/C22H20F3N5O/c1-12-5-6-13(9-17(12)24)19-11-20(30-29-19)27-22(26-15-3-2-4-15)28-21(31)14-7-8-16(23)18(25)10-14/h5-11,15H,2-4H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyOKCKGMIYVNVVCQ-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.55
Rot. Bonds4

About N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 126625739) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID126625739
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC NameN-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCc1ccc(-c2cc(N/C(=N/C3CCC3)NC(=O)c3ccc(F)c(F)c3)n[nH]2)cc1F
InChIInChI=1S/C22H20F3N5O/c1-12-5-6-13(9-17(12)24)19-11-20(30-29-19)27-22(26-15-3-2-4-15)28-21(31)14-7-8-16(23)18(25)10-14/h5-11,15H,2-4H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyOKCKGMIYVNVVCQ-UHFFFAOYSA-N
XLogP4.55
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.55
H-Bond Donors ≤ 53
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'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
3-fluoro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404897
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287

Frequently Asked Questions

What is the IUPAC name of N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 126625739) is N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is Cc1ccc(-c2cc(N/C(=N/C3CCC3)NC(=O)c3ccc(F)c(F)c3)n[nH]2)cc1F.
What is the InChIKey of N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is OKCKGMIYVNVVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-12-5-6-13(9-17(12)24)19-11-20(30-29-19)27-22(26-15-3-2-4-15)28-21(31)14-7-8-16(23)18(25)10-14/h5-11,15H,2-4H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 427.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 126625739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).