1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid

C13H17N3O5 — CID 19483260

IUPAC1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)C1CCCN1C(=O)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)10-3-2-5-16(10)11(17)4-6-15-8-9(7-14-15)12(18)19/h7-8,10H,2-6H2,1H3,(H,18,19)
InChIKeyWREOAFXMHPQEFK-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.14
Rot. Bonds5

About 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483260) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483260
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)C1CCCN1C(=O)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)10-3-2-5-16(10)11(17)4-6-15-8-9(7-14-15)12(18)19/h7-8,10H,2-6H2,1H3,(H,18,19)
InChIKeyWREOAFXMHPQEFK-UHFFFAOYSA-N
XLogP0.14
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483260) is 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is COC(=O)C1CCCN1C(=O)CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is WREOAFXMHPQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-13(20)10-3-2-5-16(10)11(17)4-6-15-8-9(7-14-15)12(18)19/h7-8,10H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).