tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate

C25H36FN5O3 — CID 60518063

IUPACtert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)c1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H36FN5O3/c1-18(2)22-21(17-28-31(22)20-9-7-19(26)8-10-20)23(32)27-11-6-12-29-13-15-30(16-14-29)24(33)34-25(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,32)
InChIKeyWPGJRHCVBROUAJ-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 60518063) has the molecular formula C25H36FN5O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
PubChem CID60518063
Molecular FormulaC25H36FN5O3
Molecular Weight473.59 g/mol
Exact Mass473.28
IUPAC Nametert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)c1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C25H36FN5O3/c1-18(2)22-21(17-28-31(22)20-9-7-19(26)8-10-20)23(32)27-11-6-12-29-13-15-30(16-14-29)24(33)34-25(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,32)
InChIKeyWPGJRHCVBROUAJ-UHFFFAOYSA-N
XLogP3.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate (CID 60518063) is tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate is CC(C)c1c(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is WPGJRHCVBROUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O3/c1-18(2)22-21(17-28-31(22)20-9-7-19(26)8-10-20)23(32)27-11-6-12-29-13-15-30(16-14-29)24(33)34-25(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 60518063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).