6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile

C26H22N4O2 — CID 78353613

IUPAC6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
SMILESCOc1ccc(C2NNC3OC(N)=C(C#N)C4(c5ccccc5-c5ccccc54)C32)cc1
InChIInChI=1S/C26H22N4O2/c1-31-16-12-10-15(11-13-16)23-22-25(30-29-23)32-24(28)21(14-27)26(22)19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2-13,22-23,25,29-30H,28H2,1H3
InChIKeyHQTCWDSMFOEMES-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.48
Rot. Bonds2

About 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile

6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile (PubChem CID 78353613) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
PubChem CID78353613
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
SMILESCOc1ccc(C2NNC3OC(N)=C(C#N)C4(c5ccccc5-c5ccccc54)C32)cc1
InChIInChI=1S/C26H22N4O2/c1-31-16-12-10-15(11-13-16)23-22-25(30-29-23)32-24(28)21(14-27)26(22)19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2-13,22-23,25,29-30H,28H2,1H3
InChIKeyHQTCWDSMFOEMES-UHFFFAOYSA-N
XLogP3.48
TPSA92.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6'-amino-2-oxo-3'-pyridin-4-ylspiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 78213704
6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 78213695
2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
CID 74580259
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 53447587
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-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 134080462
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
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
(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 172652514
6-amino-4-pentan-3-yl-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78206655

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile?
The IUPAC name of 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile (CID 78353613) is 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile?
The canonical SMILES for 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile is COc1ccc(C2NNC3OC(N)=C(C#N)C4(c5ccccc5-c5ccccc54)C32)cc1.
What is the InChIKey of 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile?
The InChIKey is HQTCWDSMFOEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-31-16-12-10-15(11-13-16)23-22-25(30-29-23)32-24(28)21(14-27)26(22)19-8-4-2-6-17(19)18-7-3-5-9-20(18)26/h2-13,22-23,25,29-30H,28H2,1H3.
What are the key properties of 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile?
6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile is sourced from PubChem (CID 78353613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).