N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide

C17H18ClN5O — CID 1471842

IUPACN-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIInChI=1S/C17H18ClN5O/c1-10(24)21-15-13-14(11-5-7-12(18)8-6-11)22-23(17(2,3)4)16(13)20-9-19-15/h5-9H,1-4H3,(H,19,20,21,24)
InChIKeyAMPNGSZBNPNLCY-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.86
Rot. Bonds2

About N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide

N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 1471842) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID1471842
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC NameN-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIInChI=1S/C17H18ClN5O/c1-10(24)21-15-13-14(11-5-7-12(18)8-6-11)22-23(17(2,3)4)16(13)20-9-19-15/h5-9H,1-4H3,(H,19,20,21,24)
InChIKeyAMPNGSZBNPNLCY-UHFFFAOYSA-N
XLogP3.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide (CID 1471842) is N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide is CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C.
What is the InChIKey of N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is AMPNGSZBNPNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-10(24)21-15-13-14(11-5-7-12(18)8-6-11)22-23(17(2,3)4)16(13)20-9-19-15/h5-9H,1-4H3,(H,19,20,21,24).
What are the key properties of N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 343.82 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 1471842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).