4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole

C11H17ClFN3 — CID 112564278

IUPAC4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole
SMILESCCc1nn(C)c(CC2(F)CCNC2)c1Cl
InChIInChI=1S/C11H17ClFN3/c1-3-8-10(12)9(16(2)15-8)6-11(13)4-5-14-7-11/h14H,3-7H2,1-2H3
InChIKeyLUCGDVJASIVOJL-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.88
Rot. Bonds3

About 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole

4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole (PubChem CID 112564278) has the molecular formula C11H17ClFN3 and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole
PubChem CID112564278
Molecular FormulaC11H17ClFN3
Molecular Weight245.73 g/mol
Exact Mass245.11
IUPAC Name4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole
SMILESCCc1nn(C)c(CC2(F)CCNC2)c1Cl
InChIInChI=1S/C11H17ClFN3/c1-3-8-10(12)9(16(2)15-8)6-11(13)4-5-14-7-11/h14H,3-7H2,1-2H3
InChIKeyLUCGDVJASIVOJL-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole?
The IUPAC name of 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole (CID 112564278) is 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole is CCc1nn(C)c(CC2(F)CCNC2)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole?
The InChIKey is LUCGDVJASIVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3/c1-3-8-10(12)9(16(2)15-8)6-11(13)4-5-14-7-11/h14H,3-7H2,1-2H3.
What are the key properties of 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole?
4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole has a molecular weight of 245.73 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]-1-methylpyrazole is sourced from PubChem (CID 112564278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).