5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H23N3O2 — CID 116631212

IUPAC5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC1CCC(NCc2c(C(=O)O)cnn2C)C(C)C1
InChIInChI=1S/C14H23N3O2/c1-9-4-5-12(10(2)6-9)15-8-13-11(14(18)19)7-16-17(13)3/h7,9-10,12,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyAZSDVLGYWALLBJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.03
Rot. Bonds4

About 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631212) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631212
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC1CCC(NCc2c(C(=O)O)cnn2C)C(C)C1
InChIInChI=1S/C14H23N3O2/c1-9-4-5-12(10(2)6-9)15-8-13-11(14(18)19)7-16-17(13)3/h7,9-10,12,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyAZSDVLGYWALLBJ-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106361012
1-methyl-5-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631301
1-methyl-5-[[(4-propylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630994
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103251961
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998
5-amino-N-(2,4-dimethylcyclohexyl)-1-methylpyrazole-4-carboxamide
CID 113288605
1-methyl-5-[[methyl-(4-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631898
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631212) is 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CC1CCC(NCc2c(C(=O)O)cnn2C)C(C)C1.
What is the InChIKey of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is AZSDVLGYWALLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9-4-5-12(10(2)6-9)15-8-13-11(14(18)19)7-16-17(13)3/h7,9-10,12,15H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).