2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol

C12H17N3OS — CID 64830390

IUPAC2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNCCc2ccsc2)cn1
InChIInChI=1S/C12H17N3OS/c16-5-4-15-9-12(8-14-15)7-13-3-1-11-2-6-17-10-11/h2,6,8-10,13,16H,1,3-5,7H2
InChIKeyRCKCWIGEYQFBID-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.27
Rot. Bonds7

About 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol

2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol (PubChem CID 64830390) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol
PubChem CID64830390
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNCCc2ccsc2)cn1
InChIInChI=1S/C12H17N3OS/c16-5-4-15-9-12(8-14-15)7-13-3-1-11-2-6-17-10-11/h2,6,8-10,13,16H,1,3-5,7H2
InChIKeyRCKCWIGEYQFBID-UHFFFAOYSA-N
XLogP1.27
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol (CID 64830390) is 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNCCc2ccsc2)cn1.
What is the InChIKey of 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is RCKCWIGEYQFBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c16-5-4-15-9-12(8-14-15)7-13-3-1-11-2-6-17-10-11/h2,6,8-10,13,16H,1,3-5,7H2.
What are the key properties of 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 251.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-thiophen-3-ylethylamino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64830390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).