4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C21H16F2N4O3S — CID 142795502

IUPAC4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2c(F)cccc2F)cc(-c2nccs2)cc1-c1c(N)c(C(=O)O)nn1C
InChIInChI=1S/C21H16F2N4O3S/c1-27-18(16(24)17(26-27)21(28)29)12-9-10(20-25-6-7-31-20)8-11(19(12)30-2)15-13(22)4-3-5-14(15)23/h3-9H,24H2,1-2H3,(H,28,29)
InChIKeySNNSKPHZEGWKKO-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.44
Rot. Bonds5

About 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 142795502) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID142795502
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(-c2c(F)cccc2F)cc(-c2nccs2)cc1-c1c(N)c(C(=O)O)nn1C
InChIInChI=1S/C21H16F2N4O3S/c1-27-18(16(24)17(26-27)21(28)29)12-9-10(20-25-6-7-31-20)8-11(19(12)30-2)15-13(22)4-3-5-14(15)23/h3-9H,24H2,1-2H3,(H,28,29)
InChIKeySNNSKPHZEGWKKO-UHFFFAOYSA-N
XLogP4.44
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 90287686
1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxylic acid
CID 90275664
5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 142795501
2-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]acetic acid
CID 13320599
4-amino-N-(2,6-difluorophenyl)-5-(2,5-dimethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 90271577
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
2-[1,5-dimethoxy-6-(1,3-thiazol-2-yl)naphthalen-2-yl]-1,3-thiazole
CID 169050195
4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
CID 66987615
5-methoxy-2-(1,3-thiazol-2-yl)benzoic acid
CID 171617965
4-bromo-5-(2-methoxy-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 116858265
2-amino-6-[6-methoxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-3-phenylquinazolin-4-one
CID 67982263
3-phenyl-2-propoxy-5-(1,3-thiazol-2-yl)benzamide
CID 150775399

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 142795502) is 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is COc1c(-c2c(F)cccc2F)cc(-c2nccs2)cc1-c1c(N)c(C(=O)O)nn1C.
What is the InChIKey of 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SNNSKPHZEGWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c1-27-18(16(24)17(26-27)21(28)29)12-9-10(20-25-6-7-31-20)8-11(19(12)30-2)15-13(22)4-3-5-14(15)23/h3-9H,24H2,1-2H3,(H,28,29).
What are the key properties of 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2,6-difluorophenyl)-2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142795502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).