(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide

C14H10Cl2N4O — CID 108759949

IUPAC(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCn1ncc(C#N)c1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2N4O/c1-20-14(10(7-17)8-18-20)19-13(21)5-3-9-2-4-11(15)6-12(9)16/h2-6,8H,1H3,(H,19,21)/b5-3+
InChIKeyMKDHYWDWLGEDBO-HWKANZROSA-N
MW321.17 g/mol
LogP3.25
Rot. Bonds3

About (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 108759949) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID108759949
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCn1ncc(C#N)c1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2N4O/c1-20-14(10(7-17)8-18-20)19-13(21)5-3-9-2-4-11(15)6-12(9)16/h2-6,8H,1H3,(H,19,21)/b5-3+
InChIKeyMKDHYWDWLGEDBO-HWKANZROSA-N
XLogP3.25
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-[(4-cyano-1-methylpyrazol-5-yl)amino]-2-oxoethyl]benzamide
CID 108759901
3-(2,4-dichlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
CID 897133
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566
(E)-3-(4-chloro-2-cyanophenyl)-N-hydroxyprop-2-enamide
CID 24860354
2,2,2-trichloro-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 108737045
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3606072
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
(E)-N-(4-amino-2-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 28867729
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-N-(4-bromo-2-methylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1325728
2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
CID 81453960

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide (CID 108759949) is (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide is Cn1ncc(C#N)c1NC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is MKDHYWDWLGEDBO-HWKANZROSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-20-14(10(7-17)8-18-20)19-13(21)5-3-9-2-4-11(15)6-12(9)16/h2-6,8H,1H3,(H,19,21)/b5-3+.
What are the key properties of (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 321.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-cyano-1-methylpyrazol-5-yl)-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108759949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).