6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H22N6O — CID 135132930

IUPAC6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1nccn1-c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C4CCCC4)c32)cc1
InChIInChI=1S/C22H22N6O/c1-13-25-10-11-28(13)16-8-6-14(7-9-16)18-17(12-23)21(24)29-22-19(18)20(26-27-22)15-4-2-3-5-15/h6-11,15,18H,2-5,24H2,1H3,(H,26,27)
InChIKeyBMLQGWQPUKPGAQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.78
Rot. Bonds3

About 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 135132930) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID135132930
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1nccn1-c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C4CCCC4)c32)cc1
InChIInChI=1S/C22H22N6O/c1-13-25-10-11-28(13)16-8-6-14(7-9-16)18-17(12-23)21(24)29-22-19(18)20(26-27-22)15-4-2-3-5-15/h6-11,15,18H,2-5,24H2,1H3,(H,26,27)
InChIKeyBMLQGWQPUKPGAQ-UHFFFAOYSA-N
XLogP3.78
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 135132930) is 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1nccn1-c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C4CCCC4)c32)cc1.
What is the InChIKey of 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is BMLQGWQPUKPGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-13-25-10-11-28(13)16-8-6-14(7-9-16)18-17(12-23)21(24)29-22-19(18)20(26-27-22)15-4-2-3-5-15/h6-11,15,18H,2-5,24H2,1H3,(H,26,27).
What are the key properties of 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-cyclopentyl-4-[4-(2-methylimidazol-1-yl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).