tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate

C18H24BrN3O2 — CID 70801851

IUPACtert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-16(22)15-11-14(20-21-15)12-6-8-13(19)9-7-12/h6-9,14,16,20H,4-5,10-11H2,1-3H3/t14?,16-/m0/s1
InChIKeyCZHIUAVNXPRNAX-WMCAAGNKSA-N
MW394.31 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 70801851) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID70801851
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-16(22)15-11-14(20-21-15)12-6-8-13(19)9-7-12/h6-9,14,16,20H,4-5,10-11H2,1-3H3/t14?,16-/m0/s1
InChIKeyCZHIUAVNXPRNAX-WMCAAGNKSA-N
XLogP4.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate (CID 70801851) is tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NNC(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is CZHIUAVNXPRNAX-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-16(22)15-11-14(20-21-15)12-6-8-13(19)9-7-12/h6-9,14,16,20H,4-5,10-11H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70801851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).