methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate

C15H16FN3O3 — CID 102562700

IUPACmethyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate
SMILESCOC(=O)CC(C)(NC(=O)c1ccn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3/c1-15(9-13(20)22-2,10-3-5-11(16)6-4-10)18-14(21)12-7-8-17-19-12/h3-8H,9H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyQJFWGPZZLWPIIH-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate

methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate (PubChem CID 102562700) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate
PubChem CID102562700
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate
SMILESCOC(=O)CC(C)(NC(=O)c1ccn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3/c1-15(9-13(20)22-2,10-3-5-11(16)6-4-10)18-14(21)12-7-8-17-19-12/h3-8H,9H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyQJFWGPZZLWPIIH-UHFFFAOYSA-N
XLogP1.76
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate (CID 102562700) is methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate is COC(=O)CC(C)(NC(=O)c1ccn[nH]1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate?
The InChIKey is QJFWGPZZLWPIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-15(9-13(20)22-2,10-3-5-11(16)6-4-10)18-14(21)12-7-8-17-19-12/h3-8H,9H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate?
methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate has a molecular weight of 305.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-(1H-pyrazole-5-carbonylamino)butanoate is sourced from PubChem (CID 102562700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).