N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide

C21H18F2N4O — CID 162300827

IUPACN-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N\C1CC1)c1cccc(F)c1
InChIInChI=1S/C21H18F2N4O/c22-15-6-4-13(5-7-15)19-11-18(26-27-19)12-20(24-17-8-9-17)25-21(28)14-2-1-3-16(23)10-14/h1-7,10-11,17H,8-9,12H2,(H,26,27)(H,24,25,28)
InChIKeyJQSKFGSQPUJIKG-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.89
Rot. Bonds5

About N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide

N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide (PubChem CID 162300827) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
PubChem CID162300827
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N\C1CC1)c1cccc(F)c1
InChIInChI=1S/C21H18F2N4O/c22-15-6-4-13(5-7-15)19-11-18(26-27-19)12-20(24-17-8-9-17)25-21(28)14-2-1-3-16(23)10-14/h1-7,10-11,17H,8-9,12H2,(H,26,27)(H,24,25,28)
InChIKeyJQSKFGSQPUJIKG-UHFFFAOYSA-N
XLogP3.89
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 146900187
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
3-fluoro-N-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]benzamide
CID 110732565
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813
N-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methyl]cyclopropanamine
CID 55035469
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
3-fluoro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741564

Frequently Asked Questions

What is the IUPAC name of N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The IUPAC name of N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide (CID 162300827) is N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The canonical SMILES for N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide is O=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N\C1CC1)c1cccc(F)c1.
What is the InChIKey of N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
The InChIKey is JQSKFGSQPUJIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c22-15-6-4-13(5-7-15)19-11-18(26-27-19)12-20(24-17-8-9-17)25-21(28)14-2-1-3-16(23)10-14/h1-7,10-11,17H,8-9,12H2,(H,26,27)(H,24,25,28).
What are the key properties of N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide?
N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide has a molecular weight of 380.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 162300827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).