(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C18H19FN4O2 — CID 914266

IUPAC(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(F)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1
InChIInChI=1S/C18H19FN4O2/c1-18(2,3)15-14-13(10-7-9(24-4)5-6-12(10)19)11(8-20)16(21)25-17(14)23-22-15/h5-7,13H,21H2,1-4H3,(H,22,23)/t13-/m0/s1
InChIKeyFQKJPBSMRQGUQJ-ZDUSSCGKSA-N
MW342.37 g/mol
LogP3.07
Rot. Bonds2

About (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 914266) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID914266
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(F)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1
InChIInChI=1S/C18H19FN4O2/c1-18(2,3)15-14-13(10-7-9(24-4)5-6-12(10)19)11(8-20)16(21)25-17(14)23-22-15/h5-7,13H,21H2,1-4H3,(H,22,23)/t13-/m0/s1
InChIKeyFQKJPBSMRQGUQJ-ZDUSSCGKSA-N
XLogP3.07
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770
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
(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1002419
6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3744790
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2004154
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260
6-amino-3-tert-butyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865586
(4R)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304794

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 914266) is (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(F)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is FQKJPBSMRQGUQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-18(2,3)15-14-13(10-7-9(24-4)5-6-12(10)19)11(8-20)16(21)25-17(14)23-22-15/h5-7,13H,21H2,1-4H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 342.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 914266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).