(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile

C15H12IN3O — CID 126393216

IUPAC(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2I)n1
InChIInChI=1S/C15H12IN3O/c1-10-7-11(2)19(18-10)15(20)13(9-17)8-12-5-3-4-6-14(12)16/h3-8H,1-2H3/b13-8+
InChIKeyVLRFLMZLMKACAK-MDWZMJQESA-N
MW377.19 g/mol
LogP3.35
Rot. Bonds2

About (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile

(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile (PubChem CID 126393216) has the molecular formula C15H12IN3O and a molecular weight of 377.19 g/mol. Its IUPAC name is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
PubChem CID126393216
Molecular FormulaC15H12IN3O
Molecular Weight377.19 g/mol
Exact Mass377.00
IUPAC Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2I)n1
InChIInChI=1S/C15H12IN3O/c1-10-7-11(2)19(18-10)15(20)13(9-17)8-12-5-3-4-6-14(12)16/h3-8H,1-2H3/b13-8+
InChIKeyVLRFLMZLMKACAK-MDWZMJQESA-N
XLogP3.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126374913
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
2-cyano-3-(2-iodophenyl)-N-methylprop-2-enamide
CID 3906510
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126386906
2-[(2-iodophenyl)methylidene]propanedinitrile
CID 2302403

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile (CID 126393216) is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2I)n1.
What is the InChIKey of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile?
The InChIKey is VLRFLMZLMKACAK-MDWZMJQESA-N. The full InChI is InChI=1S/C15H12IN3O/c1-10-7-11(2)19(18-10)15(20)13(9-17)8-12-5-3-4-6-14(12)16/h3-8H,1-2H3/b13-8+.
What are the key properties of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile?
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile has a molecular weight of 377.19 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126393216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).