1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid

C15H18N4O2 — CID 116632480

IUPAC1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid
SMILESCC1CNc2ccccc2N1Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C15H18N4O2/c1-10-7-16-12-5-3-4-6-13(12)19(10)9-14-11(15(20)21)8-17-18(14)2/h3-6,8,10,16H,7,9H2,1-2H3,(H,20,21)
InChIKeyZLBDKPVYPATTSB-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.94
Rot. Bonds3

About 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 116632480) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID116632480
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid
SMILESCC1CNc2ccccc2N1Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C15H18N4O2/c1-10-7-16-12-5-3-4-6-13(12)19(10)9-14-11(15(20)21)8-17-18(14)2/h3-6,8,10,16H,7,9H2,1-2H3,(H,20,21)
InChIKeyZLBDKPVYPATTSB-UHFFFAOYSA-N
XLogP1.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid (CID 116632480) is 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid is CC1CNc2ccccc2N1Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is ZLBDKPVYPATTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-7-16-12-5-3-4-6-13(12)19(10)9-14-11(15(20)21)8-17-18(14)2/h3-6,8,10,16H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 286.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116632480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).