2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate

C19H18F2N4O4S — CID 121461619

IUPAC2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCCN1CCOCC1)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)cc2=O)n1
InChIInChI=1S/C19H18F2N4O4S/c20-13-2-1-12(9-14(13)21)15-10-17(26)25(23-15)19-22-16(11-30-19)18(27)29-8-5-24-3-6-28-7-4-24/h1-2,9-11,23H,3-8H2
InChIKeyMDGIOEPRZMIYMT-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.06
Rot. Bonds6

About 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate

2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121461619) has the molecular formula C19H18F2N4O4S and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID121461619
Molecular FormulaC19H18F2N4O4S
Molecular Weight436.44 g/mol
Exact Mass436.10
IUPAC Name2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCCN1CCOCC1)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)cc2=O)n1
InChIInChI=1S/C19H18F2N4O4S/c20-13-2-1-12(9-14(13)21)15-10-17(26)25(23-15)19-22-16(11-30-19)18(27)29-8-5-24-3-6-28-7-4-24/h1-2,9-11,23H,3-8H2
InChIKeyMDGIOEPRZMIYMT-UHFFFAOYSA-N
XLogP2.06
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568345
2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461845
2-[5-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461805
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-4-morpholin-4-ylbutan-1-one
CID 159034449
2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681192
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643984
2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568461
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
2-(3,4-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002326
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate (CID 121461619) is 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate is O=C(OCCN1CCOCC1)c1csc(-n2[nH]c(-c3ccc(F)c(F)c3)cc2=O)n1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is MDGIOEPRZMIYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4S/c20-13-2-1-12(9-14(13)21)15-10-17(26)25(23-15)19-22-16(11-30-19)18(27)29-8-5-24-3-6-28-7-4-24/h1-2,9-11,23H,3-8H2.
What are the key properties of 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate?
2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121461619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).