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

C30H25N3O6 — CID 46150698

IUPAC[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIInChI=1S/C30H25N3O6/c1-19(34)39-30-27(20-11-14-22(15-12-20)31-29(35)25-10-7-17-38-25)28(32-33(30)23-8-5-4-6-9-23)21-13-16-24(36-2)26(18-21)37-3/h4-18H,1-3H3,(H,31,35)
InChIKeyBBIGLLAFGXIYHJ-UHFFFAOYSA-N
MW523.55 g/mol
LogP5.99
Rot. Bonds8

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

[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate (PubChem CID 46150698) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
PubChem CID46150698
Molecular FormulaC30H25N3O6
Molecular Weight523.55 g/mol
Exact Mass523.17
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIInChI=1S/C30H25N3O6/c1-19(34)39-30-27(20-11-14-22(15-12-20)31-29(35)25-10-7-17-38-25)28(32-33(30)23-8-5-4-6-9-23)21-13-16-24(36-2)26(18-21)37-3/h4-18H,1-3H3,(H,31,35)
InChIKeyBBIGLLAFGXIYHJ-UHFFFAOYSA-N
XLogP5.99
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate (CID 46150698) is [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The InChIKey is BBIGLLAFGXIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-19(34)39-30-27(20-11-14-22(15-12-20)31-29(35)25-10-7-17-38-25)28(32-33(30)23-8-5-4-6-9-23)21-13-16-24(36-2)26(18-21)37-3/h4-18H,1-3H3,(H,31,35).
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate has a molecular weight of 523.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 46150698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).