1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid

C19H20ClN5O5S — CID 23018875

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCN(CCO)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H20ClN5O5S/c20-17-2-1-16(31-17)15-9-12(22-30-15)11-25-14(19(28)29)10-13(21-25)18(27)24-5-3-23(4-6-24)7-8-26/h1-2,9-10,26H,3-8,11H2,(H,28,29)
InChIKeyFGXWJQXXBUKGCM-UHFFFAOYSA-N
MW465.92 g/mol
LogP1.75
Rot. Bonds7

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid (PubChem CID 23018875) has the molecular formula C19H20ClN5O5S and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid
PubChem CID23018875
Molecular FormulaC19H20ClN5O5S
Molecular Weight465.92 g/mol
Exact Mass465.09
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCN(CCO)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C19H20ClN5O5S/c20-17-2-1-16(31-17)15-9-12(22-30-15)11-25-14(19(28)29)10-13(21-25)18(27)24-5-3-23(4-6-24)7-8-26/h1-2,9-10,26H,3-8,11H2,(H,28,29)
InChIKeyFGXWJQXXBUKGCM-UHFFFAOYSA-N
XLogP1.75
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid
CID 67533079
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-5-(thiomorpholine-4-carbonyl)pyrazole-3-carboxamide
CID 10482980
ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 10031774
3-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-sulfamoylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]pyrazole-5-carboxylic acid
CID 67041291
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497
[1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate
CID 68807885
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129397533
[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543271
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-(4-hydroxypiperidine-1-carbonyl)benzimidazole-2-carboxylic acid
CID 68617469
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68809339
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(morpholine-4-carbonyl)pyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68807882

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid (CID 23018875) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCN(CCO)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The InChIKey is FGXWJQXXBUKGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O5S/c20-17-2-1-16(31-17)15-9-12(22-30-15)11-25-14(19(28)29)10-13(21-25)18(27)24-5-3-23(4-6-24)7-8-26/h1-2,9-10,26H,3-8,11H2,(H,28,29).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid has a molecular weight of 465.92 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 23018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).