tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate

C18H23BrFN3O2 — CID 59281424

IUPACtert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate
SMILESCc1nn(CCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C18H23BrFN3O2/c1-12-15(19)16(13-6-8-14(20)9-7-13)23(22-12)11-5-10-21-17(24)25-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,21,24)
InChIKeyKQAAHYDMERXOSW-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate (PubChem CID 59281424) has the molecular formula C18H23BrFN3O2 and a molecular weight of 412.30 g/mol. Its IUPAC name is tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate
PubChem CID59281424
Molecular FormulaC18H23BrFN3O2
Molecular Weight412.30 g/mol
Exact Mass411.10
IUPAC Nametert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate
SMILESCc1nn(CCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C18H23BrFN3O2/c1-12-15(19)16(13-6-8-14(20)9-7-13)23(22-12)11-5-10-21-17(24)25-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,21,24)
InChIKeyKQAAHYDMERXOSW-UHFFFAOYSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate (CID 59281424) is tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate is Cc1nn(CCCNC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate?
The InChIKey is KQAAHYDMERXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O2/c1-12-15(19)16(13-6-8-14(20)9-7-13)23(22-12)11-5-10-21-17(24)25-18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate has a molecular weight of 412.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 59281424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).