tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C12H18BrN3O2 — CID 154727609

IUPACtert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-5-9-8(7-16)10(13)15(4)14-9/h5-7H2,1-4H3
InChIKeyAMHVAZUNESEMJB-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.48
Rot. Bonds

About tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 154727609) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID154727609
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nametert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-5-9-8(7-16)10(13)15(4)14-9/h5-7H2,1-4H3
InChIKeyAMHVAZUNESEMJB-UHFFFAOYSA-N
XLogP2.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-bromo-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 129949322
tert-butyl 1-(cyclopropylmethyl)-3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138109196
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 121373578
1-(3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 121373685
3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121416908
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 129128443
tert-butyl 1-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 141119869
tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800091
tert-butyl (3S,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035104
tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 154727609) is tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1nc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is AMHVAZUNESEMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-5-9-8(7-16)10(13)15(4)14-9/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 154727609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).