4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

C22H22ClF2N5O2 — CID 123659461

IUPAC4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H22ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(23)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(24)8-5-14/h4-11,13H,3,12H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyLHSVYNCNRKGMLB-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.63
Rot. Bonds7

About 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 123659461) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
PubChem CID123659461
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H22ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(23)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(24)8-5-14/h4-11,13H,3,12H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyLHSVYNCNRKGMLB-UHFFFAOYSA-N
XLogP4.63
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
CID 118376451
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 161139288
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide (CID 123659461) is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is CCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is LHSVYNCNRKGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(23)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(24)8-5-14/h4-11,13H,3,12H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 461.90 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 123659461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).