1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

C19H18F3N3O3S — CID 58127569

IUPAC1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OC(C)C)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C19H18F3N3O3S/c1-10(2)28-15-5-12(4-14(6-15)19(20,21)22)17-24-16(11(3)29-17)9-25-8-13(7-23-25)18(26)27/h4-8,10H,9H2,1-3H3,(H,26,27)
InChIKeyJSNXEYJZBAYBJR-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.87
Rot. Bonds6

About 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127569) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127569
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OC(C)C)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C19H18F3N3O3S/c1-10(2)28-15-5-12(4-14(6-15)19(20,21)22)17-24-16(11(3)29-17)9-25-8-13(7-23-25)18(26)27/h4-8,10H,9H2,1-3H3,(H,26,27)
InChIKeyJSNXEYJZBAYBJR-UHFFFAOYSA-N
XLogP4.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127569) is 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OC(C)C)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is JSNXEYJZBAYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-10(2)28-15-5-12(4-14(6-15)19(20,21)22)17-24-16(11(3)29-17)9-25-8-13(7-23-25)18(26)27/h4-8,10H,9H2,1-3H3,(H,26,27).
What are the key properties of 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 425.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).