(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C17H15F3N4O4 — CID 2004154

IUPAC(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc1OC
InChIInChI=1S/C17H15F3N4O4/c1-25-9-5-11(27-3)10(26-2)4-7(9)12-8(6-21)15(22)28-16-13(12)14(23-24-16)17(18,19)20/h4-5,12H,22H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyWXJCLLGMCXWIOQ-GFCCVEGCSA-N
MW396.33 g/mol
LogP2.67
Rot. Bonds4

About (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2004154) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2004154
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc1OC
InChIInChI=1S/C17H15F3N4O4/c1-25-9-5-11(27-3)10(26-2)4-7(9)12-8(6-21)15(22)28-16-13(12)14(23-24-16)17(18,19)20/h4-5,12H,22H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyWXJCLLGMCXWIOQ-GFCCVEGCSA-N
XLogP2.67
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-6-amino-3-propyl-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003403
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4039349
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-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
2-[2-[6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-6-methoxyphenoxy]acetamide
CID 3881357
(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
6-amino-4-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3744790
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266
6-amino-4-(5-chloro-2-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3904581
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2004154) is (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc1OC.
What is the InChIKey of (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WXJCLLGMCXWIOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-25-9-5-11(27-3)10(26-2)4-7(9)12-8(6-21)15(22)28-16-13(12)14(23-24-16)17(18,19)20/h4-5,12H,22H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 396.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2004154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).