2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C20H18ClN3OS — CID 136609731

IUPAC2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3ccc[nH]3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3OS/c1-20(2,25)19-12-16(24(23-19)15-8-4-3-6-13(15)21)18-10-9-17(26-18)14-7-5-11-22-14/h3-12,22,25H,1-2H3
InChIKeyTUWOXXDMSBRDIO-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.48
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 136609731) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID136609731
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3ccc[nH]3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3OS/c1-20(2,25)19-12-16(24(23-19)15-8-4-3-6-13(15)21)18-10-9-17(26-18)14-7-5-11-22-14/h3-12,22,25H,1-2H3
InChIKeyTUWOXXDMSBRDIO-UHFFFAOYSA-N
XLogP5.48
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 136609731) is 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3ccc[nH]3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is TUWOXXDMSBRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-20(2,25)19-12-16(24(23-19)15-8-4-3-6-13(15)21)18-10-9-17(26-18)14-7-5-11-22-14/h3-12,22,25H,1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 383.90 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(1H-pyrrol-2-yl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 136609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).