1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid

C18H17ClN4O5S — CID 67533079

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC[C@H]2CO)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H17ClN4O5S/c19-16-4-3-15(29-16)14-6-10(21-28-14)8-23-13(18(26)27)7-12(20-23)17(25)22-5-1-2-11(22)9-24/h3-4,6-7,11,24H,1-2,5,8-9H2,(H,26,27)/t11-/m0/s1
InChIKeyKHYGGKDGRBTBTN-NSHDSACASA-N
MW436.88 g/mol
LogP2.60
Rot. Bonds6

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid (PubChem CID 67533079) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid
PubChem CID67533079
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC[C@H]2CO)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H17ClN4O5S/c19-16-4-3-15(29-16)14-6-10(21-28-14)8-23-13(18(26)27)7-12(20-23)17(25)22-5-1-2-11(22)9-24/h3-4,6-7,11,24H,1-2,5,8-9H2,(H,26,27)/t11-/m0/s1
InChIKeyKHYGGKDGRBTBTN-NSHDSACASA-N
XLogP2.60
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
[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
[2-(hydroxymethyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 61411316
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
[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
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
2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-5-carbonyl]amino]ethyl hydrogen sulfate
CID 10483738
(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129397533
3-tert-butyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
CID 10028514
[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]-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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The IUPAC name of 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) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC[C@H]2CO)nn1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
The InChIKey is KHYGGKDGRBTBTN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c19-16-4-3-15(29-16)14-6-10(21-28-14)8-23-13(18(26)27)7-12(20-23)17(25)22-5-1-2-11(22)9-24/h3-4,6-7,11,24H,1-2,5,8-9H2,(H,26,27)/t11-/m0/s1.
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid has a molecular weight of 436.88 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).