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

C31H27N3O5 — CID 46150647

IUPAC[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1cccc(-c2nn(-c3cccc(C)c3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C31H27N3O5/c1-19-8-5-11-26(20(19)2)34-31(39-21(3)35)28(29(33-34)23-9-6-10-25(18-23)37-4)22-13-15-24(16-14-22)32-30(36)27-12-7-17-38-27/h5-18H,1-4H3,(H,32,36)
InChIKeyDUIFBJRBAVUNLM-UHFFFAOYSA-N
MW521.57 g/mol
LogP6.60
Rot. Bonds7

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

[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate (PubChem CID 46150647) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
PubChem CID46150647
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1cccc(-c2nn(-c3cccc(C)c3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C31H27N3O5/c1-19-8-5-11-26(20(19)2)34-31(39-21(3)35)28(29(33-34)23-9-6-10-25(18-23)37-4)22-13-15-24(16-14-22)32-30(36)27-12-7-17-38-27/h5-18H,1-4H3,(H,32,36)
InChIKeyDUIFBJRBAVUNLM-UHFFFAOYSA-N
XLogP6.60
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate (CID 46150647) is [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate is COc1cccc(-c2nn(-c3cccc(C)c3C)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccco3)cc2)c1.
What is the InChIKey of [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate?
The InChIKey is DUIFBJRBAVUNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5/c1-19-8-5-11-26(20(19)2)34-31(39-21(3)35)28(29(33-34)23-9-6-10-25(18-23)37-4)22-13-15-24(16-14-22)32-30(36)27-12-7-17-38-27/h5-18H,1-4H3,(H,32,36).
What are the key properties of [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate?
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate has a molecular weight of 521.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46150647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).