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

C22H23F2N5O2 — CID 123888700

IUPACN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCCOCCC/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-2-31-13-3-12-25-22(27-21(30)16-6-10-18(24)11-7-16)26-20-14-19(28-29-20)15-4-8-17(23)9-5-15/h4-11,14H,2-3,12-13H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyMNTUDCCBZCKQET-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.98
Rot. Bonds8

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

N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 123888700) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID123888700
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCCOCCC/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H23F2N5O2/c1-2-31-13-3-12-25-22(27-21(30)16-6-10-18(24)11-7-16)26-20-14-19(28-29-20)15-4-8-17(23)9-5-15/h4-11,14H,2-3,12-13H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyMNTUDCCBZCKQET-UHFFFAOYSA-N
XLogP3.98
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118375506
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 123535289
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783831

Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 123888700) is N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is CCOCCC/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is MNTUDCCBZCKQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-2-31-13-3-12-25-22(27-21(30)16-6-10-18(24)11-7-16)26-20-14-19(28-29-20)15-4-8-17(23)9-5-15/h4-11,14H,2-3,12-13H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 123888700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).