N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

C16H14F3N5O4S2 — CID 3845999

IUPACN'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H14F3N5O4S2/c1-9-7-13(16(17,18)19)24(22-9)15-20-12(8-29-15)14(25)21-23-30(26,27)11-5-3-10(28-2)4-6-11/h3-8,23H,1-2H3,(H,21,25)
InChIKeyRJOVMMJAHNULCG-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.29
Rot. Bonds6

About N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide

N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide (PubChem CID 3845999) has the molecular formula C16H14F3N5O4S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
PubChem CID3845999
Molecular FormulaC16H14F3N5O4S2
Molecular Weight461.45 g/mol
Exact Mass461.04
IUPAC NameN'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C16H14F3N5O4S2/c1-9-7-13(16(17,18)19)24(22-9)15-20-12(8-29-15)14(25)21-23-30(26,27)11-5-3-10(28-2)4-6-11/h3-8,23H,1-2H3,(H,21,25)
InChIKeyRJOVMMJAHNULCG-UHFFFAOYSA-N
XLogP2.29
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide (CID 3845999) is N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide is COc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is RJOVMMJAHNULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S2/c1-9-7-13(16(17,18)19)24(22-9)15-20-12(8-29-15)14(25)21-23-30(26,27)11-5-3-10(28-2)4-6-11/h3-8,23H,1-2H3,(H,21,25).
What are the key properties of N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide?
N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 461.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)sulfonyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3845999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).