[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

C30H25N3O4 — CID 46013863

IUPAC[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(C)c2)nn1-c1ccccc1C
InChIInChI=1S/C30H25N3O4/c1-19-8-6-10-23(18-19)28-27(22-13-15-24(16-14-22)31-29(35)26-12-7-17-36-26)30(37-21(3)34)33(32-28)25-11-5-4-9-20(25)2/h4-18H,1-3H3,(H,31,35)
InChIKeyFDWLDBNJKZEBIA-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.59
Rot. Bonds6

About [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013863) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013863
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(C)c2)nn1-c1ccccc1C
InChIInChI=1S/C30H25N3O4/c1-19-8-6-10-23(18-19)28-27(22-13-15-24(16-14-22)31-29(35)26-12-7-17-36-26)30(37-21(3)34)33(32-28)25-11-5-4-9-20(25)2/h4-18H,1-3H3,(H,31,35)
InChIKeyFDWLDBNJKZEBIA-UHFFFAOYSA-N
XLogP6.59
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647
[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838275
[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013421
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143

Frequently Asked Questions

What is the IUPAC name of [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (CID 46013863) is [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(C)c2)nn1-c1ccccc1C.
What is the InChIKey of [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is FDWLDBNJKZEBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-19-8-6-10-23(18-19)28-27(22-13-15-24(16-14-22)31-29(35)26-12-7-17-36-26)30(37-21(3)34)33(32-28)25-11-5-4-9-20(25)2/h4-18H,1-3H3,(H,31,35).
What are the key properties of [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 491.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).