3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C21H18N4O3S — CID 1068317

IUPAC3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC
InChIInChI=1S/C21H18N4O3S/c1-27-17-9-8-14(12-18(17)28-2)19-16(20(26)23-21-22-10-11-29-21)13-25(24-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23,26)
InChIKeyIFRAIJKJEOASFW-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.27
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 1068317) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID1068317
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC
InChIInChI=1S/C21H18N4O3S/c1-27-17-9-8-14(12-18(17)28-2)19-16(20(26)23-21-22-10-11-29-21)13-25(24-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23,26)
InChIKeyIFRAIJKJEOASFW-UHFFFAOYSA-N
XLogP4.27
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 1068317) is 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is IFRAIJKJEOASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-27-17-9-8-14(12-18(17)28-2)19-16(20(26)23-21-22-10-11-29-21)13-25(24-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,22,23,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 1068317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).