5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

C14H23N3O2 — CID 116630859

IUPAC5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCC1CCCCC1
InChIInChI=1S/C14H23N3O2/c1-17-13(12(9-16-17)14(18)19)10-15-8-7-11-5-3-2-4-6-11/h9,11,15H,2-8,10H2,1H3,(H,18,19)
InChIKeyPPQZEJIBQZZYQV-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.18
Rot. Bonds6

About 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630859) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630859
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCC1CCCCC1
InChIInChI=1S/C14H23N3O2/c1-17-13(12(9-16-17)14(18)19)10-15-8-7-11-5-3-2-4-6-11/h9,11,15H,2-8,10H2,1H3,(H,18,19)
InChIKeyPPQZEJIBQZZYQV-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631322
1-methyl-5-[[(4-propylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630994
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116630761
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630859) is 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCCC1CCCCC1.
What is the InChIKey of 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PPQZEJIBQZZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-17-13(12(9-16-17)14(18)19)10-15-8-7-11-5-3-2-4-6-11/h9,11,15H,2-8,10H2,1H3,(H,18,19).
What are the key properties of 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).