(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol

C12H20FN3O — CID 164631253

IUPAC(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol
SMILESCC(C)(C)c1cc(CN2C[C@H](O)[C@@H](F)C2)[nH]n1
InChIInChI=1S/C12H20FN3O/c1-12(2,3)11-4-8(14-15-11)5-16-6-9(13)10(17)7-16/h4,9-10,17H,5-7H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyBTBABVYASIFKRK-UWVGGRQHSA-N
MW241.31 g/mol
LogP1.22
Rot. Bonds2

About (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol

(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol (PubChem CID 164631253) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol
PubChem CID164631253
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol
SMILESCC(C)(C)c1cc(CN2C[C@H](O)[C@@H](F)C2)[nH]n1
InChIInChI=1S/C12H20FN3O/c1-12(2,3)11-4-8(14-15-11)5-16-6-9(13)10(17)7-16/h4,9-10,17H,5-7H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyBTBABVYASIFKRK-UWVGGRQHSA-N
XLogP1.22
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol (CID 164631253) is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol is CC(C)(C)c1cc(CN2C[C@H](O)[C@@H](F)C2)[nH]n1.
What is the InChIKey of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is BTBABVYASIFKRK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-12(2,3)11-4-8(14-15-11)5-16-6-9(13)10(17)7-16/h4,9-10,17H,5-7H2,1-3H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol?
(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 241.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 164631253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).