ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate

C19H28N4O3 — CID 46491591

IUPACethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2c(C)nn(CCC#N)c2C)C1
InChIInChI=1S/C19H28N4O3/c1-4-26-19(25)16-7-5-11-22(13-16)18(24)9-8-17-14(2)21-23(15(17)3)12-6-10-20/h16H,4-9,11-13H2,1-3H3
InChIKeyCTOCRNXJFHQEHU-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.15
Rot. Bonds7

About ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 46491591) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate
PubChem CID46491591
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nameethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2c(C)nn(CCC#N)c2C)C1
InChIInChI=1S/C19H28N4O3/c1-4-26-19(25)16-7-5-11-22(13-16)18(24)9-8-17-14(2)21-23(15(17)3)12-6-10-20/h16H,4-9,11-13H2,1-3H3
InChIKeyCTOCRNXJFHQEHU-UHFFFAOYSA-N
XLogP2.15
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiomorpholin-3-yl]acetate
CID 71874626
7-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72863989
1-[4-(2-methoxyethyl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53150916
1-[4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 91922001
(3S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxamide
CID 97065153
Ethyl 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 49675606
3-[3,5-Dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one
CID 56081248
Ethyl 1-(5-ethyl-1-methyl-3-propylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24712499
1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 91922125
tert-butyl 4-cyano-3-(2-methoxy-2-oxoethyl)-1-(oxan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176317468
cis-ethyl (1R,2R)-2-[[cyclohexanecarbonyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 8076672
trans-ethyl (1S,2R)-2-[[cyclohexanecarbonyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 8076673

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate (CID 46491591) is ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2c(C)nn(CCC#N)c2C)C1.
What is the InChIKey of ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is CTOCRNXJFHQEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-4-26-19(25)16-7-5-11-22(13-16)18(24)9-8-17-14(2)21-23(15(17)3)12-6-10-20/h16H,4-9,11-13H2,1-3H3.
What are the key properties of ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46491591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).