4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole

C12H19ClFN3 — CID 112564408

IUPAC4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
SMILESCCc1nn(CC)c(CC2(F)CCNC2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-6-15-8-12/h15H,3-8H2,1-2H3
InChIKeyIPURKJNDGMIIRV-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.36
Rot. Bonds4

About 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole

4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole (PubChem CID 112564408) has the molecular formula C12H19ClFN3 and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
PubChem CID112564408
Molecular FormulaC12H19ClFN3
Molecular Weight259.76 g/mol
Exact Mass259.13
IUPAC Name4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
SMILESCCc1nn(CC)c(CC2(F)CCNC2)c1Cl
InChIInChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-6-15-8-12/h15H,3-8H2,1-2H3
InChIKeyIPURKJNDGMIIRV-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The IUPAC name of 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole (CID 112564408) is 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The canonical SMILES for 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole is CCc1nn(CC)c(CC2(F)CCNC2)c1Cl.
What is the InChIKey of 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The InChIKey is IPURKJNDGMIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3/c1-3-9-11(13)10(17(4-2)16-9)7-12(14)5-6-15-8-12/h15H,3-8H2,1-2H3.
What are the key properties of 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole has a molecular weight of 259.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole is sourced from PubChem (CID 112564408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).