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

C15H15N5O — CID 71628567

IUPAC6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)C(c3ccc(C#N)cc3)C12
InChIInChI=1S/C15H15N5O/c1-8-12-13(10-4-2-9(6-16)3-5-10)11(7-17)14(18)21-15(12)20-19-8/h2-5,8,12-13,15,19-20H,18H2,1H3
InChIKeyHETLEMXNVQKJAR-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.80
Rot. Bonds1

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

6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 71628567) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID71628567
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)C(c3ccc(C#N)cc3)C12
InChIInChI=1S/C15H15N5O/c1-8-12-13(10-4-2-9(6-16)3-5-10)11(7-17)14(18)21-15(12)20-19-8/h2-5,8,12-13,15,19-20H,18H2,1H3
InChIKeyHETLEMXNVQKJAR-UHFFFAOYSA-N
XLogP0.80
TPSA106.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-(3-hydroxyphenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628547
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
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-3-(4-ethoxyphenyl)-4-(4-ethylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53447712
6-amino-4-phenyl-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78199712
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-nitrophenyl)-3-(4-phenylmethoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78229756
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-(3,5-dimethoxyphenyl)-3-(methoxymethyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 78207804
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-3-(4-methoxyphenyl)-4-(2-propoxyphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53451582

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 71628567) is 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is CC1NNC2OC(N)=C(C#N)C(c3ccc(C#N)cc3)C12.
What is the InChIKey of 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HETLEMXNVQKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-8-12-13(10-4-2-9(6-16)3-5-10)11(7-17)14(18)21-15(12)20-19-8/h2-5,8,12-13,15,19-20H,18H2,1H3.
What are the key properties of 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-cyanophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 71628567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).