1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid

C13H16N4O2 — CID 116630850

IUPAC1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCc1ccncc1
InChIInChI=1S/C13H16N4O2/c1-17-12(11(8-16-17)13(18)19)9-15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7,9H2,1H3,(H,18,19)
InChIKeyZZOGZTBXRFHMFU-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.85
Rot. Bonds6

About 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116630850) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116630850
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCc1ccncc1
InChIInChI=1S/C13H16N4O2/c1-17-12(11(8-16-17)13(18)19)9-15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7,9H2,1H3,(H,18,19)
InChIKeyZZOGZTBXRFHMFU-UHFFFAOYSA-N
XLogP0.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.85
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-(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-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106416280
1-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106401216
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-amino-1-methyl-N-(2-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 115330468

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid (CID 116630850) is 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCCc1ccncc1.
What is the InChIKey of 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is ZZOGZTBXRFHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-12(11(8-16-17)13(18)19)9-15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7,9H2,1H3,(H,18,19).
What are the key properties of 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).