4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide

C24H24ClFN4O3 — CID 146899666

IUPAC4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
SMILESCOc1ccc(-c2cc(C/C(=N/C3CCOCC3)NC(=O)c3ccc(Cl)c(F)c3)[nH]n2)cc1
InChIInChI=1S/C24H24ClFN4O3/c1-32-19-5-2-15(3-6-19)22-13-18(29-30-22)14-23(27-17-8-10-33-11-9-17)28-24(31)16-4-7-20(25)21(26)12-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKQEIMGFMTIOIRP-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.43
Rot. Bonds6

About 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide

4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide (PubChem CID 146899666) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
PubChem CID146899666
Molecular FormulaC24H24ClFN4O3
Molecular Weight470.93 g/mol
Exact Mass470.15
IUPAC Name4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
SMILESCOc1ccc(-c2cc(C/C(=N/C3CCOCC3)NC(=O)c3ccc(Cl)c(F)c3)[nH]n2)cc1
InChIInChI=1S/C24H24ClFN4O3/c1-32-19-5-2-15(3-6-19)22-13-18(29-30-22)14-23(27-17-8-10-33-11-9-17)28-24(31)16-4-7-20(25)21(26)12-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKQEIMGFMTIOIRP-UHFFFAOYSA-N
XLogP4.43
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 147972242
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
5-(chloromethyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 75528285
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508782
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 46091792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide (CID 146899666) is 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide is COc1ccc(-c2cc(C/C(=N/C3CCOCC3)NC(=O)c3ccc(Cl)c(F)c3)[nH]n2)cc1.
What is the InChIKey of 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The InChIKey is KQEIMGFMTIOIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-32-19-5-2-15(3-6-19)22-13-18(29-30-22)14-23(27-17-8-10-33-11-9-17)28-24(31)16-4-7-20(25)21(26)12-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide has a molecular weight of 470.93 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide is sourced from PubChem (CID 146899666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).