(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone

C18H29FN4O — CID 142866704

IUPAC(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1NCCC2(C)C
InChIInChI=1S/C18H29FN4O/c1-6-18(7-2)10-13(19)11-22(18)16(24)14-12(3)21-23-15(14)20-9-8-17(23,4)5/h13,20H,6-11H2,1-5H3
InChIKeyOHUBMBQDBASNGX-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.49
Rot. Bonds3

About (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone

(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 142866704) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID142866704
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1NCCC2(C)C
InChIInChI=1S/C18H29FN4O/c1-6-18(7-2)10-13(19)11-22(18)16(24)14-12(3)21-23-15(14)20-9-8-17(23,4)5/h13,20H,6-11H2,1-5H3
InChIKeyOHUBMBQDBASNGX-UHFFFAOYSA-N
XLogP3.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 142866704) is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone is CCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1NCCC2(C)C.
What is the InChIKey of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is OHUBMBQDBASNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-6-18(7-2)10-13(19)11-22(18)16(24)14-12(3)21-23-15(14)20-9-8-17(23,4)5/h13,20H,6-11H2,1-5H3.
What are the key properties of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone?
(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 142866704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).