methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

C18H18ClN5O2 — CID 108773360

IUPACmethyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClN5O2/c1-26-18(25)12-4-3-7-23(10-12)16-15-9-22-24(17(15)21-11-20-16)14-6-2-5-13(19)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3
InChIKeyVDKYMCFFKYQAPU-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.86
Rot. Bonds3

About methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 108773360) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID108773360
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Namemethyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClN5O2/c1-26-18(25)12-4-3-7-23(10-12)16-15-9-22-24(17(15)21-11-20-16)14-6-2-5-13(19)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3
InChIKeyVDKYMCFFKYQAPU-UHFFFAOYSA-N
XLogP2.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (CID 108773360) is methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1.
What is the InChIKey of methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is VDKYMCFFKYQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-26-18(25)12-4-3-7-23(10-12)16-15-9-22-24(17(15)21-11-20-16)14-6-2-5-13(19)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3.
What are the key properties of methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 371.83 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 108773360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).