6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid

C17H18BrN3O2 — CID 136558160

IUPAC6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc3n(n2)CCC3)c2ccc(Br)cc21
InChIInChI=1S/C17H18BrN3O2/c18-11-3-4-16-15(8-11)14(17(22)23)5-7-20(16)10-12-9-13-2-1-6-21(13)19-12/h3-4,8-9,14H,1-2,5-7,10H2,(H,22,23)
InChIKeyRQRSVBCMQWUPOV-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.17
Rot. Bonds3

About 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid

6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 136558160) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID136558160
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc3n(n2)CCC3)c2ccc(Br)cc21
InChIInChI=1S/C17H18BrN3O2/c18-11-3-4-16-15(8-11)14(17(22)23)5-7-20(16)10-12-9-13-2-1-6-21(13)19-12/h3-4,8-9,14H,1-2,5-7,10H2,(H,22,23)
InChIKeyRQRSVBCMQWUPOV-UHFFFAOYSA-N
XLogP3.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 136558160) is 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid is O=C(O)C1CCN(Cc2cc3n(n2)CCC3)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is RQRSVBCMQWUPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-11-3-4-16-15(8-11)14(17(22)23)5-7-20(16)10-12-9-13-2-1-6-21(13)19-12/h3-4,8-9,14H,1-2,5-7,10H2,(H,22,23).
What are the key properties of 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid?
6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 136558160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).