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

C31H27N3O6 — CID 42838175

IUPAC[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c(OC)c1
InChIInChI=1S/C31H27N3O6/c1-19-8-5-6-9-25(19)34-31(40-20(2)35)28(29(33-34)24-16-15-23(37-3)18-27(24)38-4)21-11-13-22(14-12-21)32-30(36)26-10-7-17-39-26/h5-18H,1-4H3,(H,32,36)
InChIKeyPWXXBBWFJJCHQG-UHFFFAOYSA-N
MW537.57 g/mol
LogP6.30
Rot. Bonds8

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

[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838175) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
PubChem CID42838175
Molecular FormulaC31H27N3O6
Molecular Weight537.57 g/mol
Exact Mass537.19
IUPAC Name[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c(OC)c1
InChIInChI=1S/C31H27N3O6/c1-19-8-5-6-9-25(19)34-31(40-20(2)35)28(29(33-34)24-16-15-23(37-3)18-27(24)38-4)21-11-13-22(14-12-21)32-30(36)26-10-7-17-39-26/h5-18H,1-4H3,(H,32,36)
InChIKeyPWXXBBWFJJCHQG-UHFFFAOYSA-N
XLogP6.30
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42837970
[3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate (CID 42838175) is [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is PWXXBBWFJJCHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-19-8-5-6-9-25(19)34-31(40-20(2)35)28(29(33-34)24-16-15-23(37-3)18-27(24)38-4)21-11-13-22(14-12-21)32-30(36)26-10-7-17-39-26/h5-18H,1-4H3,(H,32,36).
What are the key properties of [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 537.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).