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

C12H20FN3 — CID 112564455

IUPAC1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
SMILESCCc1cc(CC2(F)CCNC2)n(CC)n1
InChIInChI=1S/C12H20FN3/c1-3-10-7-11(16(4-2)15-10)8-12(13)5-6-14-9-12/h7,14H,3-6,8-9H2,1-2H3
InChIKeySNJBWBANXGBXFG-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.71
Rot. Bonds4

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

1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole (PubChem CID 112564455) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole.

Molecular Properties

Compound Name1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
PubChem CID112564455
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole
SMILESCCc1cc(CC2(F)CCNC2)n(CC)n1
InChIInChI=1S/C12H20FN3/c1-3-10-7-11(16(4-2)15-10)8-12(13)5-6-14-9-12/h7,14H,3-6,8-9H2,1-2H3
InChIKeySNJBWBANXGBXFG-UHFFFAOYSA-N
XLogP1.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The IUPAC name of 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole (CID 112564455) is 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole.
What is the SMILES notation for 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The canonical SMILES for 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole is CCc1cc(CC2(F)CCNC2)n(CC)n1.
What is the InChIKey of 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
The InChIKey is SNJBWBANXGBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3/c1-3-10-7-11(16(4-2)15-10)8-12(13)5-6-14-9-12/h7,14H,3-6,8-9H2,1-2H3.
What are the key properties of 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole?
1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole has a molecular weight of 225.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(3-fluoropyrrolidin-3-yl)methyl]pyrazole is sourced from PubChem (CID 112564455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).