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

C26H25N3O4 — CID 46013796

IUPAC[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C26H25N3O4/c1-16(2)24-23(19-10-12-20(13-11-19)27-25(31)22-9-6-14-32-22)26(33-18(4)30)29(28-24)21-8-5-7-17(3)15-21/h5-16H,1-4H3,(H,27,31)
InChIKeyQMHCUBWIJHRLKM-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.74
Rot. Bonds6

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

[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013796) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013796
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C26H25N3O4/c1-16(2)24-23(19-10-12-20(13-11-19)27-25(31)22-9-6-14-32-22)26(33-18(4)30)29(28-24)21-8-5-7-17(3)15-21/h5-16H,1-4H3,(H,27,31)
InChIKeyQMHCUBWIJHRLKM-UHFFFAOYSA-N
XLogP5.74
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013794
[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46006700
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013787
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013765
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647

Frequently Asked Questions

What is the IUPAC name of [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013796) is [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(C(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is QMHCUBWIJHRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16(2)24-23(19-10-12-20(13-11-19)27-25(31)22-9-6-14-32-22)26(33-18(4)30)29(28-24)21-8-5-7-17(3)15-21/h5-16H,1-4H3,(H,27,31).
What are the key properties of [4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 443.50 g/mol, XLogP of 5.74, 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-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).