(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide

C15H16ClN3O3S — CID 134036405

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-10-13(15(16)19(2)18-10)8-9-14(20)17-11-4-6-12(7-5-11)23(3,21)22/h4-9H,1-3H3,(H,17,20)/b9-8+
InChIKeyFIUAHOOWUUZVOR-CMDGGOBGSA-N
MW353.83 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 134036405) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID134036405
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-10-13(15(16)19(2)18-10)8-9-14(20)17-11-4-6-12(7-5-11)23(3,21)22/h4-9H,1-3H3,(H,17,20)/b9-8+
InChIKeyFIUAHOOWUUZVOR-CMDGGOBGSA-N
XLogP2.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 60613344
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 33308735
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55486331
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 38083520
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)prop-2-enamide
CID 166280350
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357472
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 76857685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide (CID 134036405) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is FIUAHOOWUUZVOR-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-10-13(15(16)19(2)18-10)8-9-14(20)17-11-4-6-12(7-5-11)23(3,21)22/h4-9H,1-3H3,(H,17,20)/b9-8+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 353.83 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 134036405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).