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

C23H22N4O2S — CID 45499256

IUPACN-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)[nH]n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-14-4-8-17(9-5-14)23-25-15(2)21(30-23)19-12-20(27-26-19)22(28)24-13-16-6-10-18(29-3)11-7-16/h4-12H,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyLLBYVYJJRFLAJQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.76
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 45499256) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID45499256
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)[nH]n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-14-4-8-17(9-5-14)23-25-15(2)21(30-23)19-12-20(27-26-19)22(28)24-13-16-6-10-18(29-3)11-7-16/h4-12H,13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyLLBYVYJJRFLAJQ-UHFFFAOYSA-N
XLogP4.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide (CID 45499256) is N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3sc(-c4ccc(C)cc4)nc3C)[nH]n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is LLBYVYJJRFLAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-4-8-17(9-5-14)23-25-15(2)21(30-23)19-12-20(27-26-19)22(28)24-13-16-6-10-18(29-3)11-7-16/h4-12H,13H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45499256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).