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

C19H31FN4O — CID 163418713

IUPAC(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1N[C@@H](C)CC2(C)C
InChIInChI=1S/C19H31FN4O/c1-7-19(8-2)10-14(20)11-23(19)17(25)15-13(4)22-24-16(15)21-12(3)9-18(24,5)6/h12,14,21H,7-11H2,1-6H3/t12-,14?/m0/s1
InChIKeyAGQIGLXWTWHMMR-NBFOIZRFSA-N
MW350.48 g/mol
LogP3.87
Rot. Bonds3

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

(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 163418713) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID163418713
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1N[C@@H](C)CC2(C)C
InChIInChI=1S/C19H31FN4O/c1-7-19(8-2)10-14(20)11-23(19)17(25)15-13(4)22-24-16(15)21-12(3)9-18(24,5)6/h12,14,21H,7-11H2,1-6H3/t12-,14?/m0/s1
InChIKeyAGQIGLXWTWHMMR-NBFOIZRFSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.87
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)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 163418713) is (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-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)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCC1(CC)CC(F)CN1C(=O)c1c(C)nn2c1N[C@@H](C)CC2(C)C.
What is the InChIKey of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is AGQIGLXWTWHMMR-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-7-19(8-2)10-14(20)11-23(19)17(25)15-13(4)22-24-16(15)21-12(3)9-18(24,5)6/h12,14,21H,7-11H2,1-6H3/t12-,14?/m0/s1.
What are the key properties of (2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(2,2-diethyl-4-fluoropyrrolidin-1-yl)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 3.87, 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)-[(5S)-2,5,7,7-tetramethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 163418713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).