3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

C21H20N4O3S2 — CID 71795402

IUPAC3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3sc(-c4cccs4)nc3C)[nH]n2)c1
InChIInChI=1S/C21H20N4O3S2/c1-12-19(30-21(23-12)18-5-4-8-29-18)11-22-20(26)16-10-15(24-25-16)14-9-13(27-2)6-7-17(14)28-3/h4-10H,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyMCJBSEHFZKVEMZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.52
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 71795402) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID71795402
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCc3sc(-c4cccs4)nc3C)[nH]n2)c1
InChIInChI=1S/C21H20N4O3S2/c1-12-19(30-21(23-12)18-5-4-8-29-18)11-22-20(26)16-10-15(24-25-16)14-9-13(27-2)6-7-17(14)28-3/h4-10H,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyMCJBSEHFZKVEMZ-UHFFFAOYSA-N
XLogP4.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (CID 71795402) is 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCc3sc(-c4cccs4)nc3C)[nH]n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is MCJBSEHFZKVEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12-19(30-21(23-12)18-5-4-8-29-18)11-22-20(26)16-10-15(24-25-16)14-9-13(27-2)6-7-17(14)28-3/h4-10H,11H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71795402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).