2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol

C16H17N3OS — CID 64828814

IUPAC2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccccc2-c2cccs2)cn1
InChIInChI=1S/C16H17N3OS/c20-8-7-19-12-13(11-18-19)10-17-15-5-2-1-4-14(15)16-6-3-9-21-16/h1-6,9,11-12,17,20H,7-8,10H2
InChIKeyQRVRDSHSOIEOFE-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol

2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol (PubChem CID 64828814) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol
PubChem CID64828814
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2ccccc2-c2cccs2)cn1
InChIInChI=1S/C16H17N3OS/c20-8-7-19-12-13(11-18-19)10-17-15-5-2-1-4-14(15)16-6-3-9-21-16/h1-6,9,11-12,17,20H,7-8,10H2
InChIKeyQRVRDSHSOIEOFE-UHFFFAOYSA-N
XLogP3.22
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol (CID 64828814) is 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNc2ccccc2-c2cccs2)cn1.
What is the InChIKey of 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is QRVRDSHSOIEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-8-7-19-12-13(11-18-19)10-17-15-5-2-1-4-14(15)16-6-3-9-21-16/h1-6,9,11-12,17,20H,7-8,10H2.
What are the key properties of 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-thiophen-2-ylanilino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64828814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).