tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid

C18H23FN4O3 — CID 70365269

IUPACtert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)NCCN(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)23(17(25)26)10-9-20-16(24)15-14(11-22(4)21-15)12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyITYPERKIBBKWSC-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid

tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid (PubChem CID 70365269) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid
PubChem CID70365269
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Nametert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)NCCN(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)23(17(25)26)10-9-20-16(24)15-14(11-22(4)21-15)12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,25,26)
InChIKeyITYPERKIBBKWSC-UHFFFAOYSA-N
XLogP2.73
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid (CID 70365269) is tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid is Cn1cc(-c2ccc(F)cc2)c(C(=O)NCCN(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid?
The InChIKey is ITYPERKIBBKWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-18(2,3)23(17(25)26)10-9-20-16(24)15-14(11-22(4)21-15)12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,24)(H,25,26).
What are the key properties of tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid?
tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid has a molecular weight of 362.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 70365269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).