1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid

C15H19N3O2 — CID 116631545

IUPAC1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCC(CNCc1c(C(=O)O)cnn1C)c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-11(12-6-4-3-5-7-12)8-16-10-14-13(15(19)20)9-17-18(14)2/h3-7,9,11,16H,8,10H2,1-2H3,(H,19,20)
InChIKeyUGYWJFHYFPGLID-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.01
Rot. Bonds6

About 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631545) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631545
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCC(CNCc1c(C(=O)O)cnn1C)c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-11(12-6-4-3-5-7-12)8-16-10-14-13(15(19)20)9-17-18(14)2/h3-7,9,11,16H,8,10H2,1-2H3,(H,19,20)
InChIKeyUGYWJFHYFPGLID-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891430
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631342
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid (CID 116631545) is 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid is CC(CNCc1c(C(=O)O)cnn1C)c1ccccc1.
What is the InChIKey of 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is UGYWJFHYFPGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(12-6-4-3-5-7-12)8-16-10-14-13(15(19)20)9-17-18(14)2/h3-7,9,11,16H,8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).