1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid

C12H20N4O2 — CID 116632363

IUPAC1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNCC1CCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C12H20N4O2/c1-13-5-9-3-4-16(7-9)8-11-10(12(17)18)6-14-15(11)2/h6,9,13H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyVEIAJGLZIJFZGL-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.16
Rot. Bonds5

About 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 116632363) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID116632363
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNCC1CCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C12H20N4O2/c1-13-5-9-3-4-16(7-9)8-11-10(12(17)18)6-14-15(11)2/h6,9,13H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyVEIAJGLZIJFZGL-UHFFFAOYSA-N
XLogP0.16
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632202
5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 102959576
1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
CID 116632275
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632467
1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 106318950
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 114777296
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid (CID 116632363) is 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid is CNCC1CCN(Cc2c(C(=O)O)cnn2C)C1.
What is the InChIKey of 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is VEIAJGLZIJFZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-13-5-9-3-4-16(7-9)8-11-10(12(17)18)6-14-15(11)2/h6,9,13H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116632363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).