5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole

C11H17ClFN3 — CID 106640586

IUPAC5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1CC(F)C1CCCN1
InChIInChI=1S/C11H17ClFN3/c1-7-8(11(12)16(2)15-7)6-9(13)10-4-3-5-14-10/h9-10,14H,3-6H2,1-2H3
InChIKeyNRISIBKHEUETHW-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.01
Rot. Bonds3

About 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole

5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole (PubChem CID 106640586) has the molecular formula C11H17ClFN3 and a molecular weight of 245.73 g/mol. Its IUPAC name is 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole
PubChem CID106640586
Molecular FormulaC11H17ClFN3
Molecular Weight245.73 g/mol
Exact Mass245.11
IUPAC Name5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1CC(F)C1CCCN1
InChIInChI=1S/C11H17ClFN3/c1-7-8(11(12)16(2)15-7)6-9(13)10-4-3-5-14-10/h9-10,14H,3-6H2,1-2H3
InChIKeyNRISIBKHEUETHW-UHFFFAOYSA-N
XLogP2.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole (CID 106640586) is 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1CC(F)C1CCCN1.
What is the InChIKey of 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole?
The InChIKey is NRISIBKHEUETHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3/c1-7-8(11(12)16(2)15-7)6-9(13)10-4-3-5-14-10/h9-10,14H,3-6H2,1-2H3.
What are the key properties of 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole?
5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole has a molecular weight of 245.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 106640586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).