3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C23H22N4O2S — CID 1287415

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-16(2)15-29-19-10-8-17(9-11-19)21-20(22(28)25-23-24-12-13-30-23)14-27(26-21)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,24,25,28)
InChIKeySAJMPMKBHSKAKY-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.28
Rot. Bonds7

About 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 1287415) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID1287415
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-16(2)15-29-19-10-8-17(9-11-19)21-20(22(28)25-23-24-12-13-30-23)14-27(26-21)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,24,25,28)
InChIKeySAJMPMKBHSKAKY-UHFFFAOYSA-N
XLogP5.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 1287415) is 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is SAJMPMKBHSKAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16(2)15-29-19-10-8-17(9-11-19)21-20(22(28)25-23-24-12-13-30-23)14-27(26-21)18-6-4-3-5-7-18/h3-14,16H,15H2,1-2H3,(H,24,25,28).
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 1287415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).