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

C23H21FN4O3 — CID 1044722

IUPAC(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2F)C(C#N)=C(N)O3)c(OCC)c1
InChIInChI=1S/C23H21FN4O3/c1-3-29-13-9-10-15(18(11-13)30-4-2)21-20-19(14-7-5-6-8-17(14)24)16(12-25)22(26)31-23(20)28-27-21/h5-11,19H,3-4,26H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyZVJJNHRZVTUOPB-LJQANCHMSA-N
MW420.44 g/mol
LogP4.23
Rot. Bonds6

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

(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1044722) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1044722
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2F)C(C#N)=C(N)O3)c(OCC)c1
InChIInChI=1S/C23H21FN4O3/c1-3-29-13-9-10-15(18(11-13)30-4-2)21-20-19(14-7-5-6-8-17(14)24)16(12-25)22(26)31-23(20)28-27-21/h5-11,19H,3-4,26H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyZVJJNHRZVTUOPB-LJQANCHMSA-N
XLogP4.23
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087894
(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087895
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
(4R)-6-amino-4-(2-fluorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716346
6-amino-4-(2-ethoxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3602260
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3555648
(4S)-6-amino-4-(2-ethoxyphenyl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 710347
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4686248
(4R)-6-amino-4-(2-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 729269

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1044722) is (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(-c2[nH]nc3c2[C@H](c2ccccc2F)C(C#N)=C(N)O3)c(OCC)c1.
What is the InChIKey of (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZVJJNHRZVTUOPB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-3-29-13-9-10-15(18(11-13)30-4-2)21-20-19(14-7-5-6-8-17(14)24)16(12-25)22(26)31-23(20)28-27-21/h5-11,19H,3-4,26H2,1-2H3,(H,27,28)/t19-/m1/s1.
What are the key properties of (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1044722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).