methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

C19H14FN5O3S — CID 39642169

IUPACmethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)s1
InChIInChI=1S/C19H14FN5O3S/c1-28-18(27)15-11-21-19(29-15)23-16(26)12-10-22-25(14-7-3-2-6-13(14)20)17(12)24-8-4-5-9-24/h2-11H,1H3,(H,21,23,26)
InChIKeyXLPYAKYRNBZQKS-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 39642169) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID39642169
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC Namemethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)s1
InChIInChI=1S/C19H14FN5O3S/c1-28-18(27)15-11-21-19(29-15)23-16(26)12-10-22-25(14-7-3-2-6-13(14)20)17(12)24-8-4-5-9-24/h2-11H,1H3,(H,21,23,26)
InChIKeyXLPYAKYRNBZQKS-UHFFFAOYSA-N
XLogP3.30
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 39642169) is methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)s1.
What is the InChIKey of methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XLPYAKYRNBZQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c1-28-18(27)15-11-21-19(29-15)23-16(26)12-10-22-25(14-7-3-2-6-13(14)20)17(12)24-8-4-5-9-24/h2-11H,1H3,(H,21,23,26).
What are the key properties of methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39642169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).