tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate

C18H20ClF2N3O2 — CID 157387642

IUPACtert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1
InChIInChI=1S/C18H20ClF2N3O2/c1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21/h4-6,10,15H,7-9H2,1-3H3/t10-,15-/m1/s1
InChIKeyWKIBYVUWFSINCK-MEBBXXQBSA-N
MW383.83 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 157387642) has the molecular formula C18H20ClF2N3O2 and a molecular weight of 383.83 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID157387642
Molecular FormulaC18H20ClF2N3O2
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Nametert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1
InChIInChI=1S/C18H20ClF2N3O2/c1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21/h4-6,10,15H,7-9H2,1-3H3/t10-,15-/m1/s1
InChIKeyWKIBYVUWFSINCK-MEBBXXQBSA-N
XLogP4.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate (CID 157387642) is tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C1=NN=C(c2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WKIBYVUWFSINCK-MEBBXXQBSA-N. The full InChI is InChI=1S/C18H20ClF2N3O2/c1-18(2,3)26-17(25)24-9-10(20)7-15(24)14-8-13(22-23-14)11-5-4-6-12(19)16(11)21/h4-6,10,15H,7-9H2,1-3H3/t10-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 157387642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).