trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol

C17H30FN3O — CID 169141500

IUPACtrans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol
SMILESCCC(CC)Nc1cc([C@H]2CC(O)[C@@H](F)C2)nn1C(C)(C)C
InChIInChI=1S/C17H30FN3O/c1-6-12(7-2)19-16-10-14(20-21(16)17(3,4)5)11-8-13(18)15(22)9-11/h10-13,15,19,22H,6-9H2,1-5H3/t11-,13+,15?/m1/s1
InChIKeyUQRWPYNAGHNCGJ-JZHZUCMVSA-N
MW311.45 g/mol
LogP3.82
Rot. Bonds5

About trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol

trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol (PubChem CID 169141500) has the molecular formula C17H30FN3O and a molecular weight of 311.45 g/mol. Its IUPAC name is trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol
PubChem CID169141500
Molecular FormulaC17H30FN3O
Molecular Weight311.45 g/mol
Exact Mass311.24
IUPAC Nametrans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol
SMILESCCC(CC)Nc1cc([C@H]2CC(O)[C@@H](F)C2)nn1C(C)(C)C
InChIInChI=1S/C17H30FN3O/c1-6-12(7-2)19-16-10-14(20-21(16)17(3,4)5)11-8-13(18)15(22)9-11/h10-13,15,19,22H,6-9H2,1-5H3/t11-,13+,15?/m1/s1
InChIKeyUQRWPYNAGHNCGJ-JZHZUCMVSA-N
XLogP3.82
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol?
The IUPAC name of trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol (CID 169141500) is trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol.
What is the SMILES notation for trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol?
The canonical SMILES for trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol is CCC(CC)Nc1cc([C@H]2CC(O)[C@@H](F)C2)nn1C(C)(C)C.
What is the InChIKey of trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol?
The InChIKey is UQRWPYNAGHNCGJ-JZHZUCMVSA-N. The full InChI is InChI=1S/C17H30FN3O/c1-6-12(7-2)19-16-10-14(20-21(16)17(3,4)5)11-8-13(18)15(22)9-11/h10-13,15,19,22H,6-9H2,1-5H3/t11-,13+,15?/m1/s1.
What are the key properties of trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol?
trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-4-[1-tert-butyl-5-(pentan-3-ylamino)pyrazol-3-yl]-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 169141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).