2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol

C18H21N3OS — CID 75425683

IUPAC2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol
SMILESCn1cc(CN(Cc2ccccc2)CC(O)c2cccs2)cn1
InChIInChI=1S/C18H21N3OS/c1-20-11-16(10-19-20)13-21(12-15-6-3-2-4-7-15)14-17(22)18-8-5-9-23-18/h2-11,17,22H,12-14H2,1H3
InChIKeyVRCSRMBQUKOPBX-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.22
Rot. Bonds7

About 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol

2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol (PubChem CID 75425683) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol
PubChem CID75425683
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol
SMILESCn1cc(CN(Cc2ccccc2)CC(O)c2cccs2)cn1
InChIInChI=1S/C18H21N3OS/c1-20-11-16(10-19-20)13-21(12-15-6-3-2-4-7-15)14-17(22)18-8-5-9-23-18/h2-11,17,22H,12-14H2,1H3
InChIKeyVRCSRMBQUKOPBX-UHFFFAOYSA-N
XLogP3.22
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol (CID 75425683) is 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol is Cn1cc(CN(Cc2ccccc2)CC(O)c2cccs2)cn1.
What is the InChIKey of 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol?
The InChIKey is VRCSRMBQUKOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-20-11-16(10-19-20)13-21(12-15-6-3-2-4-7-15)14-17(22)18-8-5-9-23-18/h2-11,17,22H,12-14H2,1H3.
What are the key properties of 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol?
2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol has a molecular weight of 327.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-thiophen-2-ylethanol is sourced from PubChem (CID 75425683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).