4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole

C9H13ClFN3 — CID 106640497

IUPAC4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole
SMILESCn1ncc(Cl)c1C(F)C1CCCN1
InChIInChI=1S/C9H13ClFN3/c1-14-9(6(10)5-13-14)8(11)7-3-2-4-12-7/h5,7-8,12H,2-4H2,1H3
InChIKeyIYWABSRVNFYTOH-UHFFFAOYSA-N
MW217.67 g/mol
LogP1.84
Rot. Bonds2

About 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole

4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole (PubChem CID 106640497) has the molecular formula C9H13ClFN3 and a molecular weight of 217.67 g/mol. Its IUPAC name is 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole
PubChem CID106640497
Molecular FormulaC9H13ClFN3
Molecular Weight217.67 g/mol
Exact Mass217.08
IUPAC Name4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole
SMILESCn1ncc(Cl)c1C(F)C1CCCN1
InChIInChI=1S/C9H13ClFN3/c1-14-9(6(10)5-13-14)8(11)7-3-2-4-12-7/h5,7-8,12H,2-4H2,1H3
InChIKeyIYWABSRVNFYTOH-UHFFFAOYSA-N
XLogP1.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole?
The IUPAC name of 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole (CID 106640497) is 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole is Cn1ncc(Cl)c1C(F)C1CCCN1.
What is the InChIKey of 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole?
The InChIKey is IYWABSRVNFYTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3/c1-14-9(6(10)5-13-14)8(11)7-3-2-4-12-7/h5,7-8,12H,2-4H2,1H3.
What are the key properties of 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole?
4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole has a molecular weight of 217.67 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylpyrazole is sourced from PubChem (CID 106640497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).