7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine

C21H23ClN4 — CID 7309634

IUPAC7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCCCN1CN(c2ccccc2)Cc2c1n[nH]c2-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4/c1-2-3-13-25-15-26(18-7-5-4-6-8-18)14-19-20(23-24-21(19)25)16-9-11-17(22)12-10-16/h4-12H,2-3,13-15H2,1H3,(H,23,24)
InChIKeyMWBPCHLHZQBLFX-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.31
Rot. Bonds5

About 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine

7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 7309634) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID7309634
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCCCN1CN(c2ccccc2)Cc2c1n[nH]c2-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4/c1-2-3-13-25-15-26(18-7-5-4-6-8-18)14-19-20(23-24-21(19)25)16-9-11-17(22)12-10-16/h4-12H,2-3,13-15H2,1H3,(H,23,24)
InChIKeyMWBPCHLHZQBLFX-UHFFFAOYSA-N
XLogP5.31
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine (CID 7309634) is 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine is CCCCN1CN(c2ccccc2)Cc2c1n[nH]c2-c1ccc(Cl)cc1.
What is the InChIKey of 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is MWBPCHLHZQBLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-2-3-13-25-15-26(18-7-5-4-6-8-18)14-19-20(23-24-21(19)25)16-9-11-17(22)12-10-16/h4-12H,2-3,13-15H2,1H3,(H,23,24).
What are the key properties of 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine?
7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 366.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-(4-chlorophenyl)-5-phenyl-4,6-dihydro-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 7309634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).