1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid

C11H17N3O2 — CID 83823040

IUPAC1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(CCN2CCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-13-8-9(11(15)16)10(12-13)4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyYCTOQTAORWNIJR-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.76
Rot. Bonds4

About 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid

1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid (PubChem CID 83823040) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid
PubChem CID83823040
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(CCN2CCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-13-8-9(11(15)16)10(12-13)4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyYCTOQTAORWNIJR-UHFFFAOYSA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid (CID 83823040) is 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(CCN2CCCC2)n1.
What is the InChIKey of 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid?
The InChIKey is YCTOQTAORWNIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13-8-9(11(15)16)10(12-13)4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid?
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 83823040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).