(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H14Cl2N4O2 — CID 1402428

IUPAC(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C20H14Cl2N4O2/c1-27-12-4-2-3-10(7-12)18-17-16(13-6-5-11(21)8-15(13)22)14(9-23)19(24)28-20(17)26-25-18/h2-8,16H,24H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyPSENGANDISIMAP-INIZCTEOSA-N
MW413.26 g/mol
LogP4.61
Rot. Bonds3

About (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1402428) has the molecular formula C20H14Cl2N4O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1402428
Molecular FormulaC20H14Cl2N4O2
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C20H14Cl2N4O2/c1-27-12-4-2-3-10(7-12)18-17-16(13-6-5-11(21)8-15(13)22)14(9-23)19(24)28-20(17)26-25-18/h2-8,16H,24H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyPSENGANDISIMAP-INIZCTEOSA-N
XLogP4.61
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3555648
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
6-amino-4-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 126477419
(4R)-6-amino-3-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 945986
(4R)-6-amino-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400252
(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1402428) is (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cccc(-c2[nH]nc3c2[C@@H](c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1.
What is the InChIKey of (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PSENGANDISIMAP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2/c1-27-12-4-2-3-10(7-12)18-17-16(13-6-5-11(21)8-15(13)22)14(9-23)19(24)28-20(17)26-25-18/h2-8,16H,24H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 413.26 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1402428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).