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

C14H25N3O2 — CID 116631984

IUPAC1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCCCCCN(Cc1c(C(=O)O)cnn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-5-6-7-8-17(11(2)3)10-13-12(14(18)19)9-15-16(13)4/h9,11H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyTUBJYVREICBLBU-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.52
Rot. Bonds8

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

1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631984) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631984
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCCCCCN(Cc1c(C(=O)O)cnn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-5-6-7-8-17(11(2)3)10-13-12(14(18)19)9-15-16(13)4/h9,11H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyTUBJYVREICBLBU-UHFFFAOYSA-N
XLogP2.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631717
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
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
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632278
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
1-methyl-5-[[methyl-(4-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631898

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid (CID 116631984) is 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid is CCCCCN(Cc1c(C(=O)O)cnn1C)C(C)C.
What is the InChIKey of 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is TUBJYVREICBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-6-7-8-17(11(2)3)10-13-12(14(18)19)9-15-16(13)4/h9,11H,5-8,10H2,1-4H3,(H,18,19).
What are the key properties of 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).