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

C16H13F3N4O4 — CID 4039349

IUPAC6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc(OC)c1O
InChIInChI=1S/C16H13F3N4O4/c1-25-8-3-6(4-9(26-2)12(8)24)10-7(5-20)14(21)27-15-11(10)13(22-23-15)16(17,18)19/h3-4,10,24H,21H2,1-2H3,(H,22,23)
InChIKeyUARIGGLOMMCFCL-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.37
Rot. Bonds3

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

6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4039349) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4039349
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC Name6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc(OC)c1O
InChIInChI=1S/C16H13F3N4O4/c1-25-8-3-6(4-9(26-2)12(8)24)10-7(5-20)14(21)27-15-11(10)13(22-23-15)16(17,18)19/h3-4,10,24H,21H2,1-2H3,(H,22,23)
InChIKeyUARIGGLOMMCFCL-UHFFFAOYSA-N
XLogP2.37
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2004154
(4S)-6-amino-3-tert-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 93151774
(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 941426
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4S)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40572658
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
(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
(4S)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304798
6-amino-4-(3-ethoxy-4-propan-2-yloxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 45035740
(4R)-6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086198

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4039349) is 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(F)(F)F)c32)cc(OC)c1O.
What is the InChIKey of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is UARIGGLOMMCFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-25-8-3-6(4-9(26-2)12(8)24)10-7(5-20)14(21)27-15-11(10)13(22-23-15)16(17,18)19/h3-4,10,24H,21H2,1-2H3,(H,22,23).
What are the key properties of 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 382.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4039349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).