4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine

C19H23ClN6 — CID 67161976

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C19H23ClN6/c1-3-4-15-17-18(24-23-15)21-12-22-19(17)26-9-7-25(8-10-26)16-11-14(20)6-5-13(16)2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,22,23,24)
InChIKeyKFJYAVVIRNQQKI-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.59
Rot. Bonds4

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161976) has the molecular formula C19H23ClN6 and a molecular weight of 370.89 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161976
Molecular FormulaC19H23ClN6
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C19H23ClN6/c1-3-4-15-17-18(24-23-15)21-12-22-19(17)26-9-7-25(8-10-26)16-11-14(20)6-5-13(16)2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,22,23,24)
InChIKeyKFJYAVVIRNQQKI-UHFFFAOYSA-N
XLogP3.59
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine (CID 67161976) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine is CCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is KFJYAVVIRNQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6/c1-3-4-15-17-18(24-23-15)21-12-22-19(17)26-9-7-25(8-10-26)16-11-14(20)6-5-13(16)2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 370.89 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).