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

C21H18F2N6O — CID 126625821

IUPACN-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCC(CC#N)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H18F2N6O/c1-13(10-11-24)25-21(27-20(30)15-4-8-17(23)9-5-15)26-19-12-18(28-29-19)14-2-6-16(22)7-3-14/h2-9,12-13H,10H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyUSVFWPRGUNLLPJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.85
Rot. Bonds5

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

N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 126625821) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID126625821
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC NameN-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCC(CC#N)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H18F2N6O/c1-13(10-11-24)25-21(27-20(30)15-4-8-17(23)9-5-15)26-19-12-18(28-29-19)14-2-6-16(22)7-3-14/h2-9,12-13H,10H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyUSVFWPRGUNLLPJ-UHFFFAOYSA-N
XLogP3.85
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.85
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

3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
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-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
CID 118375457

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 126625821) is N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is CC(CC#N)/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is USVFWPRGUNLLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-13(10-11-24)25-21(27-20(30)15-4-8-17(23)9-5-15)26-19-12-18(28-29-19)14-2-6-16(22)7-3-14/h2-9,12-13H,10H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 408.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 126625821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).