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

C21H18FN5O3S — CID 39299723

IUPACethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)nc1C
InChIInChI=1S/C21H18FN5O3S/c1-3-30-20(29)17-13(2)24-21(31-17)25-18(28)14-12-23-27(16-9-5-4-8-15(16)22)19(14)26-10-6-7-11-26/h4-12H,3H2,1-2H3,(H,24,25,28)
InChIKeyPJNSGQNTYSWRCE-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39299723) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39299723
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Nameethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)nc1C
InChIInChI=1S/C21H18FN5O3S/c1-3-30-20(29)17-13(2)24-21(31-17)25-18(28)14-12-23-27(16-9-5-4-8-15(16)22)19(14)26-10-6-7-11-26/h4-12H,3H2,1-2H3,(H,24,25,28)
InChIKeyPJNSGQNTYSWRCE-UHFFFAOYSA-N
XLogP4.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39299723) is ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)nc1C.
What is the InChIKey of ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PJNSGQNTYSWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-3-30-20(29)17-13(2)24-21(31-17)25-18(28)14-12-23-27(16-9-5-4-8-15(16)22)19(14)26-10-6-7-11-26/h4-12H,3H2,1-2H3,(H,24,25,28).
What are the key properties of ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39299723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).