(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H13F3N4O2 — CID 7173172

IUPAC(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)17-16-15(11-6-8-13(28)9-7-11)14(10-24)18(25)29-19(16)27(26-17)12-4-2-1-3-5-12/h1-9,15,28H,25H2/t15-/m1/s1
InChIKeyOEPUILDMYLVUBF-OAHLLOKOSA-N
MW398.34 g/mol
LogP3.81
Rot. Bonds2

About (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 7173172) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID7173172
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)17-16-15(11-6-8-13(28)9-7-11)14(10-24)18(25)29-19(16)27(26-17)12-4-2-1-3-5-12/h1-9,15,28H,25H2/t15-/m1/s1
InChIKeyOEPUILDMYLVUBF-OAHLLOKOSA-N
XLogP3.81
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753682
6-amino-1-phenyl-4-(2,4,6-trichlorophenyl)-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753710
(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114934
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-1,3-diphenyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334606
(4S)-6-amino-1,4-diphenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1418072
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 5033740
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 7173172) is (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is OEPUILDMYLVUBF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)17-16-15(11-6-8-13(28)9-7-11)14(10-24)18(25)29-19(16)27(26-17)12-4-2-1-3-5-12/h1-9,15,28H,25H2/t15-/m1/s1.
What are the key properties of (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 398.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 7173172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).