5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

C15H17N3O2 — CID 116631342

IUPAC5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCC1Cc2ccccc21
InChIInChI=1S/C15H17N3O2/c1-18-14(13(8-17-18)15(19)20)9-16-7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,16H,6-7,9H2,1H3,(H,19,20)
InChIKeyXTHMFMMDNPBKKO-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.55
Rot. Bonds5

About 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631342) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631342
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCC1Cc2ccccc21
InChIInChI=1S/C15H17N3O2/c1-18-14(13(8-17-18)15(19)20)9-16-7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,16H,6-7,9H2,1H3,(H,19,20)
InChIKeyXTHMFMMDNPBKKO-UHFFFAOYSA-N
XLogP1.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631322
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 62131687
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347

Frequently Asked Questions

What is the IUPAC name of 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631342) is 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCC1Cc2ccccc21.
What is the InChIKey of 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XTHMFMMDNPBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-14(13(8-17-18)15(19)20)9-16-7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,16H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).