6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H16N4O2 — CID 71628547

IUPAC6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)C(c3cccc(O)c3)C12
InChIInChI=1S/C14H16N4O2/c1-7-11-12(8-3-2-4-9(19)5-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,7,11-12,14,17-19H,16H2,1H3
InChIKeyCKDHRNPACRUZFI-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.64
Rot. Bonds1

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

6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 71628547) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID71628547
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)C(c3cccc(O)c3)C12
InChIInChI=1S/C14H16N4O2/c1-7-11-12(8-3-2-4-9(19)5-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,7,11-12,14,17-19H,16H2,1H3
InChIKeyCKDHRNPACRUZFI-UHFFFAOYSA-N
XLogP0.64
TPSA103.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628567
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-(1,3-benzodioxol-5-yl)-4-(3-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78213231
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-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712
6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 156907812
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-pentan-3-yl-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78206655
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
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
CID 102493361
(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 71628547) is 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is CC1NNC2OC(N)=C(C#N)C(c3cccc(O)c3)C12.
What is the InChIKey of 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is CKDHRNPACRUZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-7-11-12(8-3-2-4-9(19)5-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,7,11-12,14,17-19H,16H2,1H3.
What are the key properties of 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.64, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 71628547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).