N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide

C21H15F3N4OS — CID 2100902

IUPACN-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide
SMILESCc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H15F3N4OS/c1-13-12-30-20(26-13)17-11-25-28(16-8-3-2-4-9-16)18(17)27-19(29)14-6-5-7-15(10-14)21(22,23)24/h2-12H,1H3,(H,27,29)
InChIKeyAGAHBUGKJJYNCW-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.58
Rot. Bonds4

About N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide

N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 2100902) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID2100902
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC NameN-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide
SMILESCc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H15F3N4OS/c1-13-12-30-20(26-13)17-11-25-28(16-8-3-2-4-9-16)18(17)27-19(29)14-6-5-7-15(10-14)21(22,23)24/h2-12H,1H3,(H,27,29)
InChIKeyAGAHBUGKJJYNCW-UHFFFAOYSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide (CID 2100902) is N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide is Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AGAHBUGKJJYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c1-13-12-30-20(26-13)17-11-25-28(16-8-3-2-4-9-16)18(17)27-19(29)14-6-5-7-15(10-14)21(22,23)24/h2-12H,1H3,(H,27,29).
What are the key properties of N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide?
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 428.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2100902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).