1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid

C13H22N4O2 — CID 116632467

IUPAC1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNC1(C)CCN(Cc2c(C(=O)O)cnn2C)CC1
InChIInChI=1S/C13H22N4O2/c1-13(14-2)4-6-17(7-5-13)9-11-10(12(18)19)8-15-16(11)3/h8,14H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyICWFMELJXUKVJJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.69
Rot. Bonds4

About 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 116632467) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID116632467
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCNC1(C)CCN(Cc2c(C(=O)O)cnn2C)CC1
InChIInChI=1S/C13H22N4O2/c1-13(14-2)4-6-17(7-5-13)9-11-10(12(18)19)8-15-16(11)3/h8,14H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyICWFMELJXUKVJJ-UHFFFAOYSA-N
XLogP0.69
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 106318950
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
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
5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630352
ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 107405164
5-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 102850255
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630382
5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632301
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid (CID 116632467) is 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid is CNC1(C)CCN(Cc2c(C(=O)O)cnn2C)CC1.
What is the InChIKey of 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is ICWFMELJXUKVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(14-2)4-6-17(7-5-13)9-11-10(12(18)19)8-15-16(11)3/h8,14H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).