[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate

C19H21F2N3O3 — CID 135371029

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(C2CCCCC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H21F2N3O3/c1-11-16(18(22)24(23-11)12-6-3-2-4-7-12)19(26)27-10-15(25)17-13(20)8-5-9-14(17)21/h5,8-9,12H,2-4,6-7,10,22H2,1H3
InChIKeyMDDBLHMRLKFLCV-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.60
Rot. Bonds5

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate (PubChem CID 135371029) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
PubChem CID135371029
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
SMILESCc1nn(C2CCCCC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C19H21F2N3O3/c1-11-16(18(22)24(23-11)12-6-3-2-4-7-12)19(26)27-10-15(25)17-13(20)8-5-9-14(17)21/h5,8-9,12H,2-4,6-7,10,22H2,1H3
InChIKeyMDDBLHMRLKFLCV-UHFFFAOYSA-N
XLogP3.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
US10174037, Example 42
CID 124109025
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
CID 135065438
1H-Pyrazole-4-carboxylic acid, 3-amino-1-(2-fluorobenzoyl)-5-phenyl-, ethyl ester
CID 1504191
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-3-(2-phenylmethoxyethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109470
Ethyl 5-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 129141289
5-Amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134497640
5-Amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134554382
[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate (CID 135371029) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate is Cc1nn(C2CCCCC2)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate?
The InChIKey is MDDBLHMRLKFLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-11-16(18(22)24(23-11)12-6-3-2-4-7-12)19(26)27-10-15(25)17-13(20)8-5-9-14(17)21/h5,8-9,12H,2-4,6-7,10,22H2,1H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).