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

C13H20N4O3 — CID 106318950

IUPAC1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNC(=O)C1(C)CCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C13H20N4O3/c1-13(12(20)14-2)4-5-17(8-13)7-10-9(11(18)19)6-15-16(10)3/h6H,4-5,7-8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyVIFWTJREFKJUHT-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.08
Rot. Bonds4

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

1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 106318950) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID106318950
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNC(=O)C1(C)CCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C13H20N4O3/c1-13(12(20)14-2)4-5-17(8-13)7-10-9(11(18)19)6-15-16(10)3/h6H,4-5,7-8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyVIFWTJREFKJUHT-UHFFFAOYSA-N
XLogP0.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632467
2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318976
1-[(5-chloropyrazin-2-yl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 114172807
5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 106318966
5-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 102850255
1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632363
5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 114777296
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid (CID 106318950) is 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid is CNC(=O)C1(C)CCN(Cc2c(C(=O)O)cnn2C)C1.
What is the InChIKey of 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is VIFWTJREFKJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(12(20)14-2)4-5-17(8-13)7-10-9(11(18)19)6-15-16(10)3/h6H,4-5,7-8H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106318950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).