4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C16H16ClN5 — CID 42891735

IUPAC4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCC3c3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C16H16ClN5/c1-21-15-13(9-20-21)16(19-10-18-15)22-8-2-3-14(22)11-4-6-12(17)7-5-11/h4-7,9-10,14H,2-3,8H2,1H3
InChIKeyPCXKCMUMJRVDGM-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.36
Rot. Bonds2

About 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 42891735) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID42891735
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCC3c3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C16H16ClN5/c1-21-15-13(9-20-21)16(19-10-18-15)22-8-2-3-14(22)11-4-6-12(17)7-5-11/h4-7,9-10,14H,2-3,8H2,1H3
InChIKeyPCXKCMUMJRVDGM-UHFFFAOYSA-N
XLogP3.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 42891735) is 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCCC3c3ccc(Cl)cc3)ncnc21.
What is the InChIKey of 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PCXKCMUMJRVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c1-21-15-13(9-20-21)16(19-10-18-15)22-8-2-3-14(22)11-4-6-12(17)7-5-11/h4-7,9-10,14H,2-3,8H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 313.79 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42891735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).