1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid

C12H21N3O2 — CID 116631806

IUPAC1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCCC(CC)N(C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-5-9(6-2)14(3)8-11-10(12(16)17)7-13-15(11)4/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyIGKOKMCMHRFRIF-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.74
Rot. Bonds6

About 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631806) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631806
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCCC(CC)N(C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-5-9(6-2)14(3)8-11-10(12(16)17)7-13-15(11)4/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyIGKOKMCMHRFRIF-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632018
5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631717
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631984
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
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-[[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-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid (CID 116631806) is 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid is CCC(CC)N(C)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is IGKOKMCMHRFRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-9(6-2)14(3)8-11-10(12(16)17)7-13-15(11)4/h7,9H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of 1.74, 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(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).