6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid

C18H21N7O3 — CID 146147075

IUPAC6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESCn1cc(C(=O)NCC(C)(C)Cn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1
InChIInChI=1S/C18H21N7O3/c1-18(2,10-20-16(26)13-7-21-24(3)8-13)11-25-9-15(22-23-25)14-5-4-12(6-19-14)17(27)28/h4-9H,10-11H2,1-3H3,(H,20,26)(H,27,28)
InChIKeyKXQSITCGDXNLSE-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.23
Rot. Bonds7

About 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid

6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 146147075) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid
PubChem CID146147075
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESCn1cc(C(=O)NCC(C)(C)Cn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1
InChIInChI=1S/C18H21N7O3/c1-18(2,10-20-16(26)13-7-21-24(3)8-13)11-25-9-15(22-23-25)14-5-4-12(6-19-14)17(27)28/h4-9H,10-11H2,1-3H3,(H,20,26)(H,27,28)
InChIKeyKXQSITCGDXNLSE-UHFFFAOYSA-N
XLogP1.23
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[1-[2-[2-[2-[2-[(1-methylpyrazole-4-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-3-carboxylic acid
CID 146147087
6-[1-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]pyridine-3-carboxylic acid
CID 146147079
N-(2-hydroxy-2-phenylpropyl)-1-methylpyrazole-4-carboxamide
CID 111335084
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931
6-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 112731793
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
1-methyl-N-phenacylpyrazole-4-carboxamide
CID 64991757
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-methylpyrazole-4-carboxamide
CID 111422596
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103723314
2-methoxy-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 106107325
1-methyl-N-(3-methyl-2-phenylbutyl)pyrazole-4-carboxamide
CID 86981269

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid (CID 146147075) is 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid is Cn1cc(C(=O)NCC(C)(C)Cn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1.
What is the InChIKey of 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is KXQSITCGDXNLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-18(2,10-20-16(26)13-7-21-24(3)8-13)11-25-9-15(22-23-25)14-5-4-12(6-19-14)17(27)28/h4-9H,10-11H2,1-3H3,(H,20,26)(H,27,28).
What are the key properties of 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid?
6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2,2-dimethyl-3-[(1-methylpyrazole-4-carbonyl)amino]propyl]triazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).