5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid

C12H18ClN3O2 — CID 112574806

IUPAC5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CC2CCC(C(=O)O)N2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-3-8-11(13)10(16(2)15-8)6-7-4-5-9(14-7)12(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyQUZKTRJZKMLFLQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.38
Rot. Bonds4

About 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid

5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 112574806) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID112574806
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CC2CCC(C(=O)O)N2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-3-8-11(13)10(16(2)15-8)6-7-4-5-9(14-7)12(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyQUZKTRJZKMLFLQ-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid (CID 112574806) is 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1nn(C)c(CC2CCC(C(=O)O)N2)c1Cl.
What is the InChIKey of 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QUZKTRJZKMLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-8-11(13)10(16(2)15-8)6-7-4-5-9(14-7)12(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112574806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).