6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H24ClFN4O3 — CID 53461401

IUPAC6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(C2NNC3OC(N)=C(C#N)C(c4c(F)cccc4Cl)C32)c(OCC)c1
InChIInChI=1S/C23H24ClFN4O3/c1-3-30-12-8-9-13(17(10-12)31-4-2)21-20-18(19-15(24)6-5-7-16(19)25)14(11-26)22(27)32-23(20)29-28-21/h5-10,18,20-21,23,28-29H,3-4,27H2,1-2H3
InChIKeyAICXZHQJVJYDFZ-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.88
Rot. Bonds6

About 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 53461401) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID53461401
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(C2NNC3OC(N)=C(C#N)C(c4c(F)cccc4Cl)C32)c(OCC)c1
InChIInChI=1S/C23H24ClFN4O3/c1-3-30-12-8-9-13(17(10-12)31-4-2)21-20-18(19-15(24)6-5-7-16(19)25)14(11-26)22(27)32-23(20)29-28-21/h5-10,18,20-21,23,28-29H,3-4,27H2,1-2H3
InChIKeyAICXZHQJVJYDFZ-UHFFFAOYSA-N
XLogP3.88
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Related Compounds

6-amino-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044722
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53451582
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19124090
6-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53448496
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462
6-amino-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53460262
(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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 53461401) is 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(C2NNC3OC(N)=C(C#N)C(c4c(F)cccc4Cl)C32)c(OCC)c1.
What is the InChIKey of 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is AICXZHQJVJYDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-3-30-12-8-9-13(17(10-12)31-4-2)21-20-18(19-15(24)6-5-7-16(19)25)14(11-26)22(27)32-23(20)29-28-21/h5-10,18,20-21,23,28-29H,3-4,27H2,1-2H3.
What are the key properties of 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 458.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-chloro-6-fluorophenyl)-3-(2,4-diethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 53461401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).