6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol

C25H32N4O4 — CID 134080462

IUPAC6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
SMILESCCCOc1ccccc1C1C(C#N)=C(N)OC2NNC(c3ccc(OC)cc3)C21.CCO
InChIInChI=1S/C23H26N4O3.C2H6O/c1-3-12-29-18-7-5-4-6-16(18)19-17(13-24)22(25)30-23-20(19)21(26-27-23)14-8-10-15(28-2)11-9-14;1-2-3/h4-11,19-21,23,26-27H,3,12,25H2,1-2H3;3H,2H2,1H3
InChIKeyNQUKJPFXPDCRCS-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.08
Rot. Bonds6

About 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol

6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol (PubChem CID 134080462) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol.

Molecular Properties

Compound Name6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
PubChem CID134080462
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
SMILESCCCOc1ccccc1C1C(C#N)=C(N)OC2NNC(c3ccc(OC)cc3)C21.CCO
InChIInChI=1S/C23H26N4O3.C2H6O/c1-3-12-29-18-7-5-4-6-16(18)19-17(13-24)22(25)30-23-20(19)21(26-27-23)14-8-10-15(28-2)11-9-14;1-2-3/h4-11,19-21,23,26-27H,3,12,25H2,1-2H3;3H,2H2,1H3
InChIKeyNQUKJPFXPDCRCS-UHFFFAOYSA-N
XLogP3.08
TPSA121.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53451582
6-amino-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
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
6-amino-4-(4-tert-butylphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 74708897
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-methyl-4-naphthalen-2-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628541
6-amino-4-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78229756
6-amino-4-pentan-3-yl-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78206655
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
6-amino-3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78223973
6-amino-4-(2-butoxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961940
6-amino-4-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The IUPAC name of 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol (CID 134080462) is 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol.
What is the SMILES notation for 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The canonical SMILES for 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol is CCCOc1ccccc1C1C(C#N)=C(N)OC2NNC(c3ccc(OC)cc3)C21.CCO.
What is the InChIKey of 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
The InChIKey is NQUKJPFXPDCRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C2H6O/c1-3-12-29-18-7-5-4-6-16(18)19-17(13-24)22(25)30-23-20(19)21(26-27-23)14-8-10-15(28-2)11-9-14;1-2-3/h4-11,19-21,23,26-27H,3,12,25H2,1-2H3;3H,2H2,1H3.
What are the key properties of 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol?
6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol has a molecular weight of 452.56 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol is sourced from PubChem (CID 134080462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).