(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide

C17H16ClN5O — CID 60613344

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C17H16ClN5O/c1-11-14(16(18)23(2)22-11)7-8-15(24)21-13-5-3-12(4-6-13)17-19-9-10-20-17/h3-10H,1-2H3,(H,19,20)(H,21,24)/b8-7+
InChIKeyJINPFYOXKBNXBH-BQYQJAHWSA-N
MW341.80 g/mol
LogP3.42
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 60613344) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
PubChem CID60613344
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C17H16ClN5O/c1-11-14(16(18)23(2)22-11)7-8-15(24)21-13-5-3-12(4-6-13)17-19-9-10-20-17/h3-10H,1-2H3,(H,19,20)(H,21,24)/b8-7+
InChIKeyJINPFYOXKBNXBH-BQYQJAHWSA-N
XLogP3.42
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylsulfonylphenyl)prop-2-enamide
CID 134036405
(E)-N-[4-(1H-imidazol-2-yl)phenyl]but-2-enamide
CID 110470252
N-[4-(1H-imidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 76879147
3-(3,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879130
(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-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55486331
(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
3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879101
(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
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide (CID 60613344) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is JINPFYOXKBNXBH-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-11-14(16(18)23(2)22-11)7-8-15(24)21-13-5-3-12(4-6-13)17-19-9-10-20-17/h3-10H,1-2H3,(H,19,20)(H,21,24)/b8-7+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 341.80 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 60613344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).