ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride

C20H33ClN4O3 — CID 166303795

IUPACethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)C(CC1CCCCC1)NC(=O)c1cc(C2CCCN2)nn1C.Cl
InChIInChI=1S/C20H32N4O3.ClH/c1-3-27-20(26)17(12-14-8-5-4-6-9-14)22-19(25)18-13-16(23-24(18)2)15-10-7-11-21-15;/h13-15,17,21H,3-12H2,1-2H3,(H,22,25);1H
InChIKeyLDCURMNPTRECFM-UHFFFAOYSA-N
MW412.96 g/mol
LogP2.90
Rot. Bonds7

About ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride

ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride (PubChem CID 166303795) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride
PubChem CID166303795
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Nameethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)C(CC1CCCCC1)NC(=O)c1cc(C2CCCN2)nn1C.Cl
InChIInChI=1S/C20H32N4O3.ClH/c1-3-27-20(26)17(12-14-8-5-4-6-9-14)22-19(25)18-13-16(23-24(18)2)15-10-7-11-21-15;/h13-15,17,21H,3-12H2,1-2H3,(H,22,25);1H
InChIKeyLDCURMNPTRECFM-UHFFFAOYSA-N
XLogP2.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride with MolForge

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Related Compounds

N-(1-cyclohexyl-3,3-dimethylbutan-2-yl)-1-methyl-3-pyrrolidin-2-ylpyrazole-5-carboxamide
CID 166401298
1-(1-methyl-3-piperidin-2-ylpyrazol-5-yl)ethanone
CID 115092631
1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide
CID 166331786
N-[2-[(4-fluorophenyl)methyl]pyrimidin-5-yl]-1-methyl-3-pyrrolidin-2-ylpyrazole-5-carboxamide
CID 166303769
N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 67555455
ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate
CID 166358003
1-methyl-3-pyrrolidin-2-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrazole-5-carboxamide
CID 166303808
ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
CID 157337378
ethyl 5-(diaminomethylideneamino)-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]pentanoate
CID 4987379
2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-cyclobutylpropanoic acid
CID 166317992
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-5-methylpyrazine-2-carboxamide
CID 67556738

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride (CID 166303795) is ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride is CCOC(=O)C(CC1CCCCC1)NC(=O)c1cc(C2CCCN2)nn1C.Cl.
What is the InChIKey of ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride?
The InChIKey is LDCURMNPTRECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.ClH/c1-3-27-20(26)17(12-14-8-5-4-6-9-14)22-19(25)18-13-16(23-24(18)2)15-10-7-11-21-15;/h13-15,17,21H,3-12H2,1-2H3,(H,22,25);1H.
What are the key properties of ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride?
ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-2-[(1-methyl-3-pyrrolidin-2-ylpyrazole-5-carbonyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 166303795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).