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

C22H20F3N5O3S — CID 58127647

IUPAC1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3cc(C)n(C)n3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H20F3N5O3S/c1-12-4-17(28-29(12)3)11-33-18-6-14(5-16(7-18)22(23,24)25)20-27-19(13(2)34-20)10-30-9-15(8-26-30)21(31)32/h4-9H,10-11H2,1-3H3,(H,31,32)
InChIKeyRXKZLAFWNJUJQZ-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.70
Rot. Bonds7

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

1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127647) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127647
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3cc(C)n(C)n3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H20F3N5O3S/c1-12-4-17(28-29(12)3)11-33-18-6-14(5-16(7-18)22(23,24)25)20-27-19(13(2)34-20)10-30-9-15(8-26-30)21(31)32/h4-9H,10-11H2,1-3H3,(H,31,32)
InChIKeyRXKZLAFWNJUJQZ-UHFFFAOYSA-N
XLogP4.70
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127647) is 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OCc3cc(C)n(C)n3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is RXKZLAFWNJUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-12-4-17(28-29(12)3)11-33-18-6-14(5-16(7-18)22(23,24)25)20-27-19(13(2)34-20)10-30-9-15(8-26-30)21(31)32/h4-9H,10-11H2,1-3H3,(H,31,32).
What are the key properties of 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).