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

C17H14F2N4O3 — CID 1005009

IUPACethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(F)c(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14F2N4O3/c1-2-25-13(24)6-12-15-14(8-3-4-10(18)11(19)5-8)9(7-20)16(21)26-17(15)23-22-12/h3-5,14H,2,6,21H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyRDVLZNKOXIFNSP-AWEZNQCLSA-N
MW360.32 g/mol
LogP2.01
Rot. Bonds4

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

ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 1005009) has the molecular formula C17H14F2N4O3 and a molecular weight of 360.32 g/mol. Its IUPAC name is ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID1005009
Molecular FormulaC17H14F2N4O3
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Nameethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(F)c(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14F2N4O3/c1-2-25-13(24)6-12-15-14(8-3-4-10(18)11(19)5-8)9(7-20)16(21)26-17(15)23-22-12/h3-5,14H,2,6,21H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyRDVLZNKOXIFNSP-AWEZNQCLSA-N
XLogP2.01
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184
methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1089980
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
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-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086189
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751
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-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (CID 1005009) is ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is CCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(F)c(F)c1)C(C#N)=C(N)O2.
What is the InChIKey of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is RDVLZNKOXIFNSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F2N4O3/c1-2-25-13(24)6-12-15-14(8-3-4-10(18)11(19)5-8)9(7-20)16(21)26-17(15)23-22-12/h3-5,14H,2,6,21H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 360.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 1005009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).