3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C21H21N5 — CID 139267293

IUPAC3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1cc(C)n(-c2nc(Nc3ccccc3)c(C#N)c3c2CCCC3)n1
InChIInChI=1S/C21H21N5/c1-14-12-15(2)26(25-14)21-18-11-7-6-10-17(18)19(13-22)20(24-21)23-16-8-4-3-5-9-16/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,24)
InChIKeyYEYHPWBFFDXOCM-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.38
Rot. Bonds3

About 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 139267293) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID139267293
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1cc(C)n(-c2nc(Nc3ccccc3)c(C#N)c3c2CCCC3)n1
InChIInChI=1S/C21H21N5/c1-14-12-15(2)26(25-14)21-18-11-7-6-10-17(18)19(13-22)20(24-21)23-16-8-4-3-5-9-16/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,24)
InChIKeyYEYHPWBFFDXOCM-UHFFFAOYSA-N
XLogP4.38
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 139267293) is 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1cc(C)n(-c2nc(Nc3ccccc3)c(C#N)c3c2CCCC3)n1.
What is the InChIKey of 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is YEYHPWBFFDXOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-14-12-15(2)26(25-14)21-18-11-7-6-10-17(18)19(13-22)20(24-21)23-16-8-4-3-5-9-16/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,24).
What are the key properties of 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 139267293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).