2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile

C32H32N8 — CID 139190722

IUPAC2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile
SMILESCCCCc1cc2ccccc2c2c(C#N)c(N)nn12.CCCCc1cc2ccccc2c2c(C#N)c(N)nn12
InChIInChI=1S/2C16H16N4/c2*1-2-3-7-12-9-11-6-4-5-8-13(11)15-14(10-17)16(18)19-20(12)15/h2*4-6,8-9H,2-3,7H2,1H3,(H2,18,19)
InChIKeyBUCXIAKPTAQGMP-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.57
Rot. Bonds6

About 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile

2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile (PubChem CID 139190722) has the molecular formula C32H32N8 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile
PubChem CID139190722
Molecular FormulaC32H32N8
Molecular Weight528.66 g/mol
Exact Mass528.27
IUPAC Name2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile
SMILESCCCCc1cc2ccccc2c2c(C#N)c(N)nn12.CCCCc1cc2ccccc2c2c(C#N)c(N)nn12
InChIInChI=1S/2C16H16N4/c2*1-2-3-7-12-9-11-6-4-5-8-13(11)15-14(10-17)16(18)19-20(12)15/h2*4-6,8-9H,2-3,7H2,1H3,(H2,18,19)
InChIKeyBUCXIAKPTAQGMP-UHFFFAOYSA-N
XLogP6.57
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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6-butyl-9,10-dichlorobenzimidazolo[2,1-a]isoquinoline
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5-amino-3-(naphthalen-1-ylmethyl)-1-propylpyrazole-4-carbonitrile
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CID 110171484
2-amino-6-butylpyridine-3-carbonitrile
CID 82411114
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
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2-hexoxynaphthalene-1-carbonitrile
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2-aminoanthracene-9-carbonitrile
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6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile (CID 139190722) is 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile is CCCCc1cc2ccccc2c2c(C#N)c(N)nn12.CCCCc1cc2ccccc2c2c(C#N)c(N)nn12.
What is the InChIKey of 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile?
The InChIKey is BUCXIAKPTAQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N4/c2*1-2-3-7-12-9-11-6-4-5-8-13(11)15-14(10-17)16(18)19-20(12)15/h2*4-6,8-9H,2-3,7H2,1H3,(H2,18,19).
What are the key properties of 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile?
2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile has a molecular weight of 528.66 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butylpyrazolo[5,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 139190722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).