1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile

C17H11ClN6 — CID 118129291

IUPAC1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C17H11ClN6/c1-10-2-3-12(18)5-15(10)24-8-11(4-13(24)6-19)16-14-7-22-23-17(14)21-9-20-16/h2-5,7-9H,1H3,(H,20,21,22,23)
InChIKeyULXZDNPJIDLMIF-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.64
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile

1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (PubChem CID 118129291) has the molecular formula C17H11ClN6 and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
PubChem CID118129291
Molecular FormulaC17H11ClN6
Molecular Weight334.77 g/mol
Exact Mass334.07
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C17H11ClN6/c1-10-2-3-12(18)5-15(10)24-8-11(4-13(24)6-19)16-14-7-22-23-17(14)21-9-20-16/h2-5,7-9H,1H3,(H,20,21,22,23)
InChIKeyULXZDNPJIDLMIF-UHFFFAOYSA-N
XLogP3.64
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (CID 118129291) is 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is Cc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The InChIKey is ULXZDNPJIDLMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6/c1-10-2-3-12(18)5-15(10)24-8-11(4-13(24)6-19)16-14-7-22-23-17(14)21-9-20-16/h2-5,7-9H,1H3,(H,20,21,22,23).
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile has a molecular weight of 334.77 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 118129291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).