1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid

C13H21N3O3 — CID 55243865

IUPAC1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(OCCC2CCCN2C)c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)19-8-6-10-5-4-7-15(10)2/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyPABCNVBIAQEYRU-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.29
Rot. Bonds5

About 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid (PubChem CID 55243865) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
PubChem CID55243865
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(OCCC2CCCN2C)c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)19-8-6-10-5-4-7-15(10)2/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyPABCNVBIAQEYRU-UHFFFAOYSA-N
XLogP1.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid (CID 55243865) is 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid is Cc1nn(C)c(OCCC2CCCN2C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid?
The InChIKey is PABCNVBIAQEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-11(13(17)18)12(16(3)14-9)19-8-6-10-5-4-7-15(10)2/h10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid is sourced from PubChem (CID 55243865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).