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

C18H13ClN6 — CID 118129263

IUPAC1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESCCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C18H13ClN6/c1-2-11-3-4-13(19)6-16(11)25-9-12(5-14(25)7-20)17-15-8-23-24-18(15)22-10-21-17/h3-6,8-10H,2H2,1H3,(H,21,22,23,24)
InChIKeyGHOBPGCJYCNQTH-UHFFFAOYSA-N
MW348.80 g/mol
LogP3.90
Rot. Bonds3

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

1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (PubChem CID 118129263) has the molecular formula C18H13ClN6 and a molecular weight of 348.80 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
PubChem CID118129263
Molecular FormulaC18H13ClN6
Molecular Weight348.80 g/mol
Exact Mass348.09
IUPAC Name1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESCCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N
InChIInChI=1S/C18H13ClN6/c1-2-11-3-4-13(19)6-16(11)25-9-12(5-14(25)7-20)17-15-8-23-24-18(15)22-10-21-17/h3-6,8-10H,2H2,1H3,(H,21,22,23,24)
InChIKeyGHOBPGCJYCNQTH-UHFFFAOYSA-N
XLogP3.90
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 53.90
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-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (CID 118129263) is 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is CCc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ncc23)cc1C#N.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The InChIKey is GHOBPGCJYCNQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6/c1-2-11-3-4-13(19)6-16(11)25-9-12(5-14(25)7-20)17-15-8-23-24-18(15)22-10-21-17/h3-6,8-10H,2H2,1H3,(H,21,22,23,24).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile has a molecular weight of 348.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 118129263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).