1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol

C14H15ClN2O — CID 3560876

IUPAC1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol
SMILESC=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C14H15ClN2O/c1-3-7-11(18)12-13(16-17(2)14(12)15)10-8-5-4-6-9-10/h3-6,8-9,11,18H,1,7H2,2H3
InChIKeyOLUVSIPIGCVJJY-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.35
Rot. Bonds4

About 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol

1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol (PubChem CID 3560876) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol
PubChem CID3560876
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol
SMILESC=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C14H15ClN2O/c1-3-7-11(18)12-13(16-17(2)14(12)15)10-8-5-4-6-9-10/h3-6,8-9,11,18H,1,7H2,2H3
InChIKeyOLUVSIPIGCVJJY-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol?
The IUPAC name of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol (CID 3560876) is 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol?
The canonical SMILES for 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol is C=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl.
What is the InChIKey of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol?
The InChIKey is OLUVSIPIGCVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-3-7-11(18)12-13(16-17(2)14(12)15)10-8-5-4-6-9-10/h3-6,8-9,11,18H,1,7H2,2H3.
What are the key properties of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol?
1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol has a molecular weight of 262.74 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)but-3-en-1-ol is sourced from PubChem (CID 3560876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).