tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate

C25H26ClN3O3S — CID 59632233

IUPACtert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(-c2cc(C(C)(C)O)nn2-c2ccccc2Cl)s1
InChIInChI=1S/C25H26ClN3O3S/c1-24(2,3)32-23(30)28-14-8-11-18(28)20-12-13-21(33-20)19-15-22(25(4,5)31)27-29(19)17-10-7-6-9-16(17)26/h6-15,31H,1-5H3
InChIKeyQRLPPNQSDGEDSX-UHFFFAOYSA-N
MW484.02 g/mol
LogP6.73
Rot. Bonds4

About tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate (PubChem CID 59632233) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate
PubChem CID59632233
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Nametert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(-c2cc(C(C)(C)O)nn2-c2ccccc2Cl)s1
InChIInChI=1S/C25H26ClN3O3S/c1-24(2,3)32-23(30)28-14-8-11-18(28)20-12-13-21(33-20)19-15-22(25(4,5)31)27-29(19)17-10-7-6-9-16(17)26/h6-15,31H,1-5H3
InChIKeyQRLPPNQSDGEDSX-UHFFFAOYSA-N
XLogP6.73
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate (CID 59632233) is tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc(-c2cc(C(C)(C)O)nn2-c2ccccc2Cl)s1.
What is the InChIKey of tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate?
The InChIKey is QRLPPNQSDGEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-24(2,3)32-23(30)28-14-8-11-18(28)20-12-13-21(33-20)19-15-22(25(4,5)31)27-29(19)17-10-7-6-9-16(17)26/h6-15,31H,1-5H3.
What are the key properties of tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate has a molecular weight of 484.02 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 59632233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).