ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C19H21ClN6O2 — CID 16819562

IUPACethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-3-28-19(27)25-8-6-24(7-9-25)17-15-11-23-26(18(15)22-12-21-17)14-5-4-13(2)16(20)10-14/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyDGOFZLVQKYSBHI-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.06
Rot. Bonds3

About ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 16819562) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID16819562
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C19H21ClN6O2/c1-3-28-19(27)25-8-6-24(7-9-25)17-15-11-23-26(18(15)22-12-21-17)14-5-4-13(2)16(20)10-14/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyDGOFZLVQKYSBHI-UHFFFAOYSA-N
XLogP3.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 17017529
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
2-[4-[1-(3,4-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 7205430
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108771366
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
CID 18851852
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108749536
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 16819562) is ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DGOFZLVQKYSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-3-28-19(27)25-8-6-24(7-9-25)17-15-11-23-26(18(15)22-12-21-17)14-5-4-13(2)16(20)10-14/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 400.87 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 16819562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).