4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

C22H19ClF3N5O — CID 126625740

IUPAC4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)29-22(27-16-3-1-2-4-16)28-20-11-19(30-31-20)13-7-14(24)10-15(25)8-13/h5-11,16H,1-4H2,(H3,27,28,29,30,31,32)
InChIKeyLPTWNZJEJVNMOR-UHFFFAOYSA-N
MW461.88 g/mol
LogP5.29
Rot. Bonds4

About 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 126625740) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
PubChem CID126625740
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)29-22(27-16-3-1-2-4-16)28-20-11-19(30-31-20)13-7-14(24)10-15(25)8-13/h5-11,16H,1-4H2,(H3,27,28,29,30,31,32)
InChIKeyLPTWNZJEJVNMOR-UHFFFAOYSA-N
XLogP5.29
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 55.29
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'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (CID 126625740) is 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is O=C(N/C(=N\C1CCCC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is LPTWNZJEJVNMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)29-22(27-16-3-1-2-4-16)28-20-11-19(30-31-20)13-7-14(24)10-15(25)8-13/h5-11,16H,1-4H2,(H3,27,28,29,30,31,32).
What are the key properties of 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 461.88 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 126625740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).