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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Related Compounds

1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
CID 118129291
4-[1-(5-chloro-2-ethylphenyl)pyrrol-3-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 141389055
2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 118129250
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carbonitrile
CID 142767697
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
CID 73055647
2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile
CID 146270695
1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 118129205
2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 118129392
2-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzonitrile;formic acid
CID 69173933
4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile
CID 90034426
1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine
CID 46834684
1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile
CID 134535025

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).