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

C17H14Cl2N4O3 — CID 51688507

IUPACethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H14Cl2N4O3/c1-2-25-12(24)6-11-15-13(14-9(18)4-3-5-10(14)19)8(7-20)16(21)26-17(15)23-22-11/h3-5,13H,2,6,21H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGWCITHNIFCGAIL-ZDUSSCGKSA-N
MW393.23 g/mol
LogP3.04
Rot. Bonds4

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

ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 51688507) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID51688507
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Nameethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H14Cl2N4O3/c1-2-25-12(24)6-11-15-13(14-9(18)4-3-5-10(14)19)8(7-20)16(21)26-17(15)23-22-11/h3-5,13H,2,6,21H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGWCITHNIFCGAIL-ZDUSSCGKSA-N
XLogP3.04
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4R)-6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
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-[(4S)-6-amino-5-cyano-4-propyl-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 757242
methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1089980
(4R)-6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1387350
6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4871732
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
methyl 2-[6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 648899
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
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-(2,6-difluorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 95196354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (CID 51688507) is ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is CCOC(=O)Cc1[nH]nc2c1[C@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is GWCITHNIFCGAIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c1-2-25-12(24)6-11-15-13(14-9(18)4-3-5-10(14)19)8(7-20)16(21)26-17(15)23-22-11/h3-5,13H,2,6,21H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 393.23 g/mol, XLogP of 3.04, 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-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 51688507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).