3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine

C7H10ClN3 — CID 165457989

IUPAC3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine
SMILESClCc1[nH]nc2c1CCCN2
InChIInChI=1S/C7H10ClN3/c8-4-6-5-2-1-3-9-7(5)11-10-6/h1-4H2,(H2,9,10,11)
InChIKeyWHYSWRSGLHEKCS-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.51
Rot. Bonds1

About 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine

3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 165457989) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine
PubChem CID165457989
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine
SMILESClCc1[nH]nc2c1CCCN2
InChIInChI=1S/C7H10ClN3/c8-4-6-5-2-1-3-9-7(5)11-10-6/h1-4H2,(H2,9,10,11)
InChIKeyWHYSWRSGLHEKCS-UHFFFAOYSA-N
XLogP1.51
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4007670
3-(piperidin-1-ylmethyl)-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 3317451
3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 3643510
3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3419069
3-(oxan-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine;hydrochloride
CID 171323002
3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4666902
4-methyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
CID 172583956
3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3960673
3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3526680
3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3481970
3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3430854
4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
CID 135021333

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine (CID 165457989) is 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine is ClCc1[nH]nc2c1CCCN2.
What is the InChIKey of 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is WHYSWRSGLHEKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c8-4-6-5-2-1-3-9-7(5)11-10-6/h1-4H2,(H2,9,10,11).
What are the key properties of 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine?
3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 171.63 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 165457989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).