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

C18H15ClN6O — CID 118129250

IUPAC2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O
InChIInChI=1S/C18H15ClN6O/c1-2-9-3-4-10(19)5-11(9)15-12(17(20)26)6-14(24-15)16-13-7-23-25-18(13)22-8-21-16/h3-8,24H,2H2,1H3,(H2,20,26)(H,21,22,23,25)
InChIKeyBWPOJCBOVVZPKP-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.33
Rot. Bonds4

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

2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 118129250) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
PubChem CID118129250
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O
InChIInChI=1S/C18H15ClN6O/c1-2-9-3-4-10(19)5-11(9)15-12(17(20)26)6-14(24-15)16-13-7-23-25-18(13)22-8-21-16/h3-8,24H,2H2,1H3,(H2,20,26)(H,21,22,23,25)
InChIKeyBWPOJCBOVVZPKP-UHFFFAOYSA-N
XLogP3.33
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (CID 118129250) is 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is CCc1ccc(Cl)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O.
What is the InChIKey of 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is BWPOJCBOVVZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-2-9-3-4-10(19)5-11(9)15-12(17(20)26)6-14(24-15)16-13-7-23-25-18(13)22-8-21-16/h3-8,24H,2H2,1H3,(H2,20,26)(H,21,22,23,25).
What are the key properties of 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 366.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethylphenyl)-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118129250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).