methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate

C26H24FN3O3 — CID 42512571

IUPACmethyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H24FN3O3/c1-32-24-12-10-23(11-13-24)30-17-21(25(29-30)20-4-3-5-22(27)14-20)16-28-15-18-6-8-19(9-7-18)26(31)33-2/h3-14,17,28H,15-16H2,1-2H3
InChIKeyIAPDSZVNQLBCOZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.76
Rot. Bonds8

About methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate

methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate (PubChem CID 42512571) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
PubChem CID42512571
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Namemethyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H24FN3O3/c1-32-24-12-10-23(11-13-24)30-17-21(25(29-30)20-4-3-5-22(27)14-20)16-28-15-18-6-8-19(9-7-18)26(31)33-2/h3-14,17,28H,15-16H2,1-2H3
InChIKeyIAPDSZVNQLBCOZ-UHFFFAOYSA-N
XLogP4.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate with MolForge

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Related Compounds

N-[[3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-phenylmethanamine
CID 1290486
(3S)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 95876935
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-pyrazin-2-ylpropan-2-amine
CID 45174955
(3R)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 51634375
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
3-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871952
methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate
CID 44550471
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46358104
(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42244815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate (CID 42512571) is methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate?
The InChIKey is IAPDSZVNQLBCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-32-24-12-10-23(11-13-24)30-17-21(25(29-30)20-4-3-5-22(27)14-20)16-28-15-18-6-8-19(9-7-18)26(31)33-2/h3-14,17,28H,15-16H2,1-2H3.
What are the key properties of methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate?
methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate has a molecular weight of 445.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate is sourced from PubChem (CID 42512571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).