3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid

C30H42N8O4+2 — CID 160542219

IUPAC3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1[nH][n+](CCN(C)C)cc1Cc1cnccc1C(=O)O.Cc1c(Cc2cnccc2C(=O)O)c[nH][n+]1CCN(C)C
InChIInChI=1S/2C15H20N4O2/c1-11-12(10-17-19(11)7-6-18(2)3)8-13-9-16-5-4-14(13)15(20)21;1-11-13(10-19(17-11)7-6-18(2)3)8-12-9-16-5-4-14(12)15(20)21/h2*4-5,9-10H,6-8H2,1-3H3,(H,20,21)/p+2
InChIKeyXVZGWUVJQDNOCJ-UHFFFAOYSA-P
MW578.72 g/mol
LogP1.71
Rot. Bonds12

About 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid

3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 160542219) has the molecular formula C30H42N8O4+2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid
PubChem CID160542219
Molecular FormulaC30H42N8O4+2
Molecular Weight578.72 g/mol
Exact Mass578.33
IUPAC Name3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1[nH][n+](CCN(C)C)cc1Cc1cnccc1C(=O)O.Cc1c(Cc2cnccc2C(=O)O)c[nH][n+]1CCN(C)C
InChIInChI=1S/2C15H20N4O2/c1-11-12(10-17-19(11)7-6-18(2)3)8-13-9-16-5-4-14(13)15(20)21;1-11-13(10-19(17-11)7-6-18(2)3)8-12-9-16-5-4-14(12)15(20)21/h2*4-5,9-10H,6-8H2,1-3H3,(H,20,21)/p+2
InChIKeyXVZGWUVJQDNOCJ-UHFFFAOYSA-P
XLogP1.71
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid
CID 9826115
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CID 11508699
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 20109894
5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71455285
5-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71458925
3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145974412
3-(1-propan-2-ylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145976300
3-[1-[(4-fluorophenyl)methyl]-4-phenyl-pyrrol-3-yl]-1H-pyrazole-5-carboxylic acid
CID 5278356
3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid
CID 3159715
3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 70695124
US9758517, Example 13
CID 136953109

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid (CID 160542219) is 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid is Cc1[nH][n+](CCN(C)C)cc1Cc1cnccc1C(=O)O.Cc1c(Cc2cnccc2C(=O)O)c[nH][n+]1CCN(C)C.
What is the InChIKey of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is XVZGWUVJQDNOCJ-UHFFFAOYSA-P. The full InChI is InChI=1S/2C15H20N4O2/c1-11-12(10-17-19(11)7-6-18(2)3)8-13-9-16-5-4-14(13)15(20)21;1-11-13(10-19(17-11)7-6-18(2)3)8-12-9-16-5-4-14(12)15(20)21/h2*4-5,9-10H,6-8H2,1-3H3,(H,20,21)/p+2.
What are the key properties of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid?
3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 578.72 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid;3-[[2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 160542219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).