4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C14H15ClN2OS — CID 55038607

IUPAC4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCc1nn(Cc2cc(C#CCCO)cs2)c(C)c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-10-14(15)11(2)17(16-10)8-13-7-12(9-19-13)5-3-4-6-18/h7,9,18H,4,6,8H2,1-2H3
InChIKeyUWRXWSBQVVZNKJ-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.00
Rot. Bonds3

About 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 55038607) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID55038607
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCc1nn(Cc2cc(C#CCCO)cs2)c(C)c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-10-14(15)11(2)17(16-10)8-13-7-12(9-19-13)5-3-4-6-18/h7,9,18H,4,6,8H2,1-2H3
InChIKeyUWRXWSBQVVZNKJ-UHFFFAOYSA-N
XLogP3.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 55038607) is 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is Cc1nn(Cc2cc(C#CCCO)cs2)c(C)c1Cl.
What is the InChIKey of 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is UWRXWSBQVVZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-10-14(15)11(2)17(16-10)8-13-7-12(9-19-13)5-3-4-6-18/h7,9,18H,4,6,8H2,1-2H3.
What are the key properties of 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 294.81 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 55038607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).