[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C21H25ClFN3O3 — CID 8569269

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N(C)C1CCC(C)CC1
InChIInChI=1S/C21H25ClFN3O3/c1-13-4-8-16(9-5-13)25(3)18(27)12-29-21(28)19-14(2)24-26(20(19)22)17-10-6-15(23)7-11-17/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3
InChIKeyYFVIWPUGEJMGKK-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.17
Rot. Bonds5

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 8569269) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID8569269
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N(C)C1CCC(C)CC1
InChIInChI=1S/C21H25ClFN3O3/c1-13-4-8-16(9-5-13)25(3)18(27)12-29-21(28)19-14(2)24-26(20(19)22)17-10-6-15(23)7-11-17/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3
InChIKeyYFVIWPUGEJMGKK-UHFFFAOYSA-N
XLogP4.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691017
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557518
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46607972
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879539

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 8569269) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)N(C)C1CCC(C)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is YFVIWPUGEJMGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-13-4-8-16(9-5-13)25(3)18(27)12-29-21(28)19-14(2)24-26(20(19)22)17-10-6-15(23)7-11-17/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8569269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).