tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride

C12H19Cl2N3O2 — CID 138991473

IUPACtert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CCl)c2C1.Cl
InChIInChI=1S/C12H18ClN3O2.ClH/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9;/h4-7H2,1-3H3,(H,14,15);1H
InChIKeyOTIIDIMOCXSJIJ-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride

tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride (PubChem CID 138991473) has the molecular formula C12H19Cl2N3O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride
PubChem CID138991473
Molecular FormulaC12H19Cl2N3O2
Molecular Weight308.21 g/mol
Exact Mass307.09
IUPAC Nametert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CCl)c2C1.Cl
InChIInChI=1S/C12H18ClN3O2.ClH/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9;/h4-7H2,1-3H3,(H,14,15);1H
InChIKeyOTIIDIMOCXSJIJ-UHFFFAOYSA-N
XLogP2.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561331
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
ethyl 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 129610974
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 50992799
Tert. butyl 7,7-dimethyl-3-trifluoromethyl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58386542
Tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604100
Prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 89059550
Tert-butyl3-[1-(trifluoromethyl)cyclopropyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435416
Tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride (CID 138991473) is tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCc2[nH]nc(CCl)c2C1.Cl.
What is the InChIKey of tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride?
The InChIKey is OTIIDIMOCXSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2.ClH/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9;/h4-7H2,1-3H3,(H,14,15);1H.
What are the key properties of tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride?
tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride has a molecular weight of 308.21 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;hydrochloride is sourced from PubChem (CID 138991473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).