1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid

C12H21N3O3 — CID 116631470

IUPAC1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCCCOCCCNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O3/c1-3-6-18-7-4-5-13-9-11-10(12(16)17)8-14-15(11)2/h8,13H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyXHUWZOAUDSZRMO-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.02
Rot. Bonds9

About 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631470) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631470
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCCCOCCCNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O3/c1-3-6-18-7-4-5-13-9-11-10(12(16)17)8-14-15(11)2/h8,13H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyXHUWZOAUDSZRMO-UHFFFAOYSA-N
XLogP1.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
5-[(2-but-3-enoxyethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 106401968
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116630761
5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid (CID 116631470) is 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid is CCCOCCCNCc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is XHUWZOAUDSZRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-6-18-7-4-5-13-9-11-10(12(16)17)8-14-15(11)2/h8,13H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).