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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 29105838
methyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 78920258
1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 41106071
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
(2S,6S)-4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 7205606
N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 27477182
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
methyl 1-(5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 105370413

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).