[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate

C20H22N4O4 — CID 1088031

IUPAC[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OC(C)=O
InChIInChI=1S/C20H22N4O4/c1-10(25)27-13-7-6-11(8-14(13)26-5)15-12(9-21)18(22)28-19-16(15)17(23-24-19)20(2,3)4/h6-8,15H,22H2,1-5H3,(H,23,24)/t15-/m0/s1
InChIKeyNJMYTCRSGNBMCG-HNNXBMFYSA-N
MW382.42 g/mol
LogP2.86
Rot. Bonds3

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

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate (PubChem CID 1088031) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
PubChem CID1088031
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OC(C)=O
InChIInChI=1S/C20H22N4O4/c1-10(25)27-13-7-6-11(8-14(13)26-5)15-12(9-21)18(22)28-19-16(15)17(23-24-19)20(2,3)4/h6-8,15H,22H2,1-5H3,(H,23,24)/t15-/m0/s1
InChIKeyNJMYTCRSGNBMCG-HNNXBMFYSA-N
XLogP2.86
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate
CID 1038749
2-[4-[(4R)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 1089882
(4R)-6-amino-3-tert-butyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497255
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1212618
(4S)-6-amino-3-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089914
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
(4S)-6-amino-3-tert-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 93151774
[4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 4081281
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2,6-dimethoxyphenyl] acetate
CID 2888649
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
CID 1279486

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate (CID 1088031) is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate is COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OC(C)=O.
What is the InChIKey of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
The InChIKey is NJMYTCRSGNBMCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-10(25)27-13-7-6-11(8-14(13)26-5)15-12(9-21)18(22)28-19-16(15)17(23-24-19)20(2,3)4/h6-8,15H,22H2,1-5H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate?
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate has a molecular weight of 382.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).