methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate

C21H27N3O3 — CID 55808660

IUPACmethyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC(C)CC1
InChIInChI=1S/C21H27N3O3/c1-16-10-12-21(13-11-16,20(26)27-2)23-19(25)9-8-17-14-22-24(15-17)18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,23,25)
InChIKeyWTKXPEBNJNDCTD-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate

methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate (PubChem CID 55808660) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
PubChem CID55808660
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC(C)CC1
InChIInChI=1S/C21H27N3O3/c1-16-10-12-21(13-11-16,20(26)27-2)23-19(25)9-8-17-14-22-24(15-17)18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,23,25)
InChIKeyWTKXPEBNJNDCTD-UHFFFAOYSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid
CID 119218093
methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55876839
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 25471814
3-(1-phenylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 37031971
N-[2-(2-methylcyclohexyl)oxyethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55717575
N-(4,5-dimethoxy-2-methylphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466633
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
N'-[2-(4-fluorophenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 26782133
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
methyl 3-(4-methoxyphenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 134015732
N-[(3-aminocyclobutyl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 167759352

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate (CID 55808660) is methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate?
The InChIKey is WTKXPEBNJNDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-10-12-21(13-11-16,20(26)27-2)23-19(25)9-8-17-14-22-24(15-17)18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate?
methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).