methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate

C26H24FN3O2 — CID 70037100

IUPACmethyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCNC(c1ccc(-c2ccccc2)cc1)c1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C26H24FN3O2/c1-32-24(31)15-16-28-25(20-13-11-19(12-14-20)18-7-3-2-4-8-18)22-17-29-30-26(22)21-9-5-6-10-23(21)27/h2-14,17,25,28H,15-16H2,1H3,(H,29,30)
InChIKeySHDYHBXPOMQGAV-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.12
Rot. Bonds8

About methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate

methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate (PubChem CID 70037100) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate
PubChem CID70037100
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Namemethyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCNC(c1ccc(-c2ccccc2)cc1)c1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C26H24FN3O2/c1-32-24(31)15-16-28-25(20-13-11-19(12-14-20)18-7-3-2-4-8-18)22-17-29-30-26(22)21-9-5-6-10-23(21)27/h2-14,17,25,28H,15-16H2,1H3,(H,29,30)
InChIKeySHDYHBXPOMQGAV-UHFFFAOYSA-N
XLogP5.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate (CID 70037100) is methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate is COC(=O)CCNC(c1ccc(-c2ccccc2)cc1)c1cn[nH]c1-c1ccccc1F.
What is the InChIKey of methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate?
The InChIKey is SHDYHBXPOMQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-32-24(31)15-16-28-25(20-13-11-19(12-14-20)18-7-3-2-4-8-18)22-17-29-30-26(22)21-9-5-6-10-23(21)27/h2-14,17,25,28H,15-16H2,1H3,(H,29,30).
What are the key properties of methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate?
methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate has a molecular weight of 429.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate is sourced from PubChem (CID 70037100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).