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

C21H17FN4O3 — CID 1044795

IUPAC(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)c1
InChIInChI=1S/C21H17FN4O3/c1-27-13-7-8-16(28-2)14(9-13)17-15(10-23)20(24)29-21-18(17)19(25-26-21)11-3-5-12(22)6-4-11/h3-9,17H,24H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyJMAXCWZXIPSZIK-QGZVFWFLSA-N
MW392.39 g/mol
LogP3.45
Rot. Bonds4

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

(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1044795) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1044795
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)c1
InChIInChI=1S/C21H17FN4O3/c1-27-13-7-8-16(28-2)14(9-13)17-15(10-23)20(24)29-21-18(17)19(25-26-21)11-3-5-12(22)6-4-11/h3-9,17H,24H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyJMAXCWZXIPSZIK-QGZVFWFLSA-N
XLogP3.45
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
6-amino-3-(4-fluorophenyl)-4-(4-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838678
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3139843
6-amino-3-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155375
6-amino-4-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3779676
6-amino-4-(2-butoxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961940
6-amino-3-(4-methoxyphenyl)-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838537
(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213943
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087954

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1044795) is (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)c1.
What is the InChIKey of (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JMAXCWZXIPSZIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-27-13-7-8-16(28-2)14(9-13)17-15(10-23)20(24)29-21-18(17)19(25-26-21)11-3-5-12(22)6-4-11/h3-9,17H,24H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1044795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).