5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid

C12H21N3O2 — CID 116631075

IUPAC5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCCC(CC)NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-4-6-9(5-2)13-8-11-10(12(16)17)7-14-15(11)3/h7,9,13H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyNVDYBQIAWWVRJX-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.79
Rot. Bonds7

About 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631075) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631075
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCCC(CC)NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-4-6-9(5-2)13-8-11-10(12(16)17)7-14-15(11)3/h7,9,13H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyNVDYBQIAWWVRJX-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627

Frequently Asked Questions

What is the IUPAC name of 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631075) is 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid is CCCC(CC)NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NVDYBQIAWWVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-6-9(5-2)13-8-11-10(12(16)17)7-14-15(11)3/h7,9,13H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).