ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

C17H20N4O3 — CID 949126

IUPACethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2
InChIInChI=1S/C17H20N4O3/c1-2-23-13(22)8-12-15-14(10-6-4-3-5-7-10)11(9-18)16(19)24-17(15)21-20-12/h4,6,10,14H,2-3,5,7-8,19H2,1H3,(H,20,21)/t10-,14-/m1/s1
InChIKeyHLCSEJKHTHKPSZ-QMTHXVAHSA-N
MW328.37 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 949126) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID949126
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2
InChIInChI=1S/C17H20N4O3/c1-2-23-13(22)8-12-15-14(10-6-4-3-5-7-10)11(9-18)16(19)24-17(15)21-20-12/h4,6,10,14H,2-3,5,7-8,19H2,1H3,(H,20,21)/t10-,14-/m1/s1
InChIKeyHLCSEJKHTHKPSZ-QMTHXVAHSA-N
XLogP2.04
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(4S)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 949127
(4R)-6-amino-4-[(1S)-cyclohex-2-en-1-yl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 931278
(4R)-6-amino-4-[(1R)-cyclohex-2-en-1-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 949531
ethyl 2-[(4S)-6-amino-5-cyano-4-propyl-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 757242
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1005009
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
6-amino-4-cyclohex-2-en-1-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3794572
(4S)-2-amino-4-[(1R)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 949078
(4R)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7420436
methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1089980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (CID 949126) is ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is CCOC(=O)Cc1[nH]nc2c1[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is HLCSEJKHTHKPSZ-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-23-13(22)8-12-15-14(10-6-4-3-5-7-10)11(9-18)16(19)24-17(15)21-20-12/h4,6,10,14H,2-3,5,7-8,19H2,1H3,(H,20,21)/t10-,14-/m1/s1.
What are the key properties of ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 328.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-6-amino-5-cyano-4-[(1S)-cyclohex-2-en-1-yl]-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 949126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).