6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine

C17H17ClN4O — CID 168751951

IUPAC6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine
SMILESClc1cnc2cnn(C3CC(COCc4ccccc4)C3)c2n1
InChIInChI=1S/C17H17ClN4O/c18-16-9-19-15-8-20-22(17(15)21-16)14-6-13(7-14)11-23-10-12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7,10-11H2
InChIKeyQMCMHWGJJSETJE-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.65
Rot. Bonds5

About 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine

6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine (PubChem CID 168751951) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine
PubChem CID168751951
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine
SMILESClc1cnc2cnn(C3CC(COCc4ccccc4)C3)c2n1
InChIInChI=1S/C17H17ClN4O/c18-16-9-19-15-8-20-22(17(15)21-16)14-6-13(7-14)11-23-10-12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7,10-11H2
InChIKeyQMCMHWGJJSETJE-UHFFFAOYSA-N
XLogP3.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazin-6-amine
CID 168752138
6-chloro-1-cyclobutylpyrazolo[3,4-b]pyrazine
CID 175891792
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyethanamine
CID 166118396
N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide
CID 10326263
3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139295787
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751
(3-azidocyclobutyl)methoxymethylbenzene
CID 86035077
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine (CID 168751951) is 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine is Clc1cnc2cnn(C3CC(COCc4ccccc4)C3)c2n1.
What is the InChIKey of 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine?
The InChIKey is QMCMHWGJJSETJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-16-9-19-15-8-20-22(17(15)21-16)14-6-13(7-14)11-23-10-12-4-2-1-3-5-12/h1-5,8-9,13-14H,6-7,10-11H2.
What are the key properties of 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine?
6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine has a molecular weight of 328.80 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-(phenylmethoxymethyl)cyclobutyl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 168751951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).