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

C18H15ClF2N4O4S — CID 57474380

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(F)(F)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H15ClF2N4O4S/c19-15-2-1-14(30-15)13-7-10(23-29-13)9-25-12(17(27)28)8-11(22-25)16(26)24-5-3-18(20,21)4-6-24/h1-2,7-8H,3-6,9H2,(H,27,28)
InChIKeySQPOLHIPQYMDAA-UHFFFAOYSA-N
MW456.86 g/mol
LogP3.87
Rot. Bonds5

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

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid (PubChem CID 57474380) has the molecular formula C18H15ClF2N4O4S and a molecular weight of 456.86 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid
PubChem CID57474380
Molecular FormulaC18H15ClF2N4O4S
Molecular Weight456.86 g/mol
Exact Mass456.05
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(F)(F)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H15ClF2N4O4S/c19-15-2-1-14(30-15)13-7-10(23-29-13)9-25-12(17(27)28)8-11(22-25)16(26)24-5-3-18(20,21)4-6-24/h1-2,7-8H,3-6,9H2,(H,27,28)
InChIKeySQPOLHIPQYMDAA-UHFFFAOYSA-N
XLogP3.87
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid (CID 57474380) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-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-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC(F)(F)CC2)nn1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid?
The InChIKey is SQPOLHIPQYMDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O4S/c19-15-2-1-14(30-15)13-7-10(23-29-13)9-25-12(17(27)28)8-11(22-25)16(26)24-5-3-18(20,21)4-6-24/h1-2,7-8H,3-6,9H2,(H,27,28).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid has a molecular weight of 456.86 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4,4-difluoropiperidine-1-carbonyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 57474380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).