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

C17H19BrClN3O2 — CID 135148253

IUPACtert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3cccc(Br)c3Cl)cc2C1
InChIInChI=1S/C17H19BrClN3O2/c1-17(2,3)24-16(23)21-8-7-13-11(9-21)10-22(20-13)14-6-4-5-12(18)15(14)19/h4-6,10H,7-9H2,1-3H3
InChIKeyMHZIGPBZSWJPSB-UHFFFAOYSA-N
MW412.72 g/mol
LogP4.58
Rot. Bonds1

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

tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 135148253) has the molecular formula C17H19BrClN3O2 and a molecular weight of 412.72 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID135148253
Molecular FormulaC17H19BrClN3O2
Molecular Weight412.72 g/mol
Exact Mass411.03
IUPAC Nametert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3cccc(Br)c3Cl)cc2C1
InChIInChI=1S/C17H19BrClN3O2/c1-17(2,3)24-16(23)21-8-7-13-11(9-21)10-22(20-13)14-6-4-5-12(18)15(14)19/h4-6,10H,7-9H2,1-3H3
InChIKeyMHZIGPBZSWJPSB-UHFFFAOYSA-N
XLogP4.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 142416984
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tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
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tert-butyl 2-(2-methylprop-2-enyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
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tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 170622308
tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158789339
tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 67285462
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
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tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 155674984
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 135146910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 135148253) is tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(-c3cccc(Br)c3Cl)cc2C1.
What is the InChIKey of tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is MHZIGPBZSWJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3O2/c1-17(2,3)24-16(23)21-8-7-13-11(9-21)10-22(20-13)14-6-4-5-12(18)15(14)19/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 412.72 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 135148253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).