N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H12ClF3N4O3S — CID 24595714

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H12ClF3N4O3S/c22-12-2-4-13(5-3-12)29-18(21(23,24)25)14(8-26-29)19(30)28-20-27-15(9-33-20)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,27,28,30)
InChIKeyJEGGROHJRPGXSH-UHFFFAOYSA-N
MW492.87 g/mol
LogP5.65
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24595714) has the molecular formula C21H12ClF3N4O3S and a molecular weight of 492.87 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID24595714
Molecular FormulaC21H12ClF3N4O3S
Molecular Weight492.87 g/mol
Exact Mass492.03
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H12ClF3N4O3S/c22-12-2-4-13(5-3-12)29-18(21(23,24)25)14(8-26-29)19(30)28-20-27-15(9-33-20)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,27,28,30)
InChIKeyJEGGROHJRPGXSH-UHFFFAOYSA-N
XLogP5.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 24595714) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JEGGROHJRPGXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O3S/c22-12-2-4-13(5-3-12)29-18(21(23,24)25)14(8-26-29)19(30)28-20-27-15(9-33-20)11-1-6-16-17(7-11)32-10-31-16/h1-9H,10H2,(H,27,28,30).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 492.87 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24595714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).