1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid

C13H23N3O2 — CID 116631987

IUPAC1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)CC(C)N(C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C13H23N3O2/c1-9(2)6-10(3)15(4)8-12-11(13(17)18)7-14-16(12)5/h7,9-10H,6,8H2,1-5H3,(H,17,18)
InChIKeyWNLVGIVFFFGWSC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.98
Rot. Bonds6

About 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631987) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631987
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)CC(C)N(C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C13H23N3O2/c1-9(2)6-10(3)15(4)8-12-11(13(17)18)7-14-16(12)5/h7,9-10H,6,8H2,1-5H3,(H,17,18)
InChIKeyWNLVGIVFFFGWSC-UHFFFAOYSA-N
XLogP1.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632018
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631984
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631717
5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632278
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
1-methyl-5-[[methyl-(4-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631898
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid (CID 116631987) is 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid is CC(C)CC(C)N(C)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is WNLVGIVFFFGWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(2)6-10(3)15(4)8-12-11(13(17)18)7-14-16(12)5/h7,9-10H,6,8H2,1-5H3,(H,17,18).
What are the key properties of 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).