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

C21H16Cl2N4O2 — CID 3555648

IUPAC6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cccc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H16Cl2N4O2/c1-2-28-13-5-3-4-11(8-13)19-18-17(14-7-6-12(22)9-16(14)23)15(10-24)20(25)29-21(18)27-26-19/h3-9,17H,2,25H2,1H3,(H,26,27)
InChIKeyYSCYWICABVCVIS-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.00
Rot. Bonds4

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

6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3555648) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3555648
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cccc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1
InChIInChI=1S/C21H16Cl2N4O2/c1-2-28-13-5-3-4-11(8-13)19-18-17(14-7-6-12(22)9-16(14)23)15(10-24)20(25)29-21(18)27-26-19/h3-9,17H,2,25H2,1H3,(H,26,27)
InChIKeyYSCYWICABVCVIS-UHFFFAOYSA-N
XLogP5.00
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
(4R)-6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1387350
6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4871732
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-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4686248
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044722

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3555648) is 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cccc(-c2[nH]nc3c2C(c2ccc(Cl)cc2Cl)C(C#N)=C(N)O3)c1.
What is the InChIKey of 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is YSCYWICABVCVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-2-28-13-5-3-4-11(8-13)19-18-17(14-7-6-12(22)9-16(14)23)15(10-24)20(25)29-21(18)27-26-19/h3-9,17H,2,25H2,1H3,(H,26,27).
What are the key properties of 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 427.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3555648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).