(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile

C11H14ClN3O2S — CID 6364743

IUPAC(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile
SMILESCn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C11H14ClN3O2S/c1-11(2,3)18(16,17)8(6-13)5-10-9(12)7-15(4)14-10/h5,7H,1-4H3/b8-5+
InChIKeyZKBNLGNUFMJWFQ-VMPITWQZSA-N
MW287.77 g/mol
LogP2.15
Rot. Bonds2

About (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile

(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile (PubChem CID 6364743) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile
PubChem CID6364743
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile
SMILESCn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)n1
InChIInChI=1S/C11H14ClN3O2S/c1-11(2,3)18(16,17)8(6-13)5-10-9(12)7-15(4)14-10/h5,7H,1-4H3/b8-5+
InChIKeyZKBNLGNUFMJWFQ-VMPITWQZSA-N
XLogP2.15
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile (CID 6364743) is (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile is Cn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)n1.
What is the InChIKey of (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile?
The InChIKey is ZKBNLGNUFMJWFQ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-11(2,3)18(16,17)8(6-13)5-10-9(12)7-15(4)14-10/h5,7H,1-4H3/b8-5+.
What are the key properties of (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile?
(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile has a molecular weight of 287.77 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6364743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).