(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C20H17ClN4O2 — CID 170917863

IUPAC(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)no1
InChIInChI=1S/C20H17ClN4O2/c1-12-7-15(14(3)25(12)18-6-4-5-17(21)10-18)9-16(11-22)20(26)23-19-8-13(2)27-24-19/h4-10H,1-3H3,(H,23,24,26)/b16-9-
InChIKeyJFADVSZLKKKSSC-SXGWCWSVSA-N
MW380.84 g/mol
LogP4.59
Rot. Bonds4

About (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 170917863) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID170917863
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)no1
InChIInChI=1S/C20H17ClN4O2/c1-12-7-15(14(3)25(12)18-6-4-5-17(21)10-18)9-16(11-22)20(26)23-19-8-13(2)27-24-19/h4-10H,1-3H3,(H,23,24,26)/b16-9-
InChIKeyJFADVSZLKKKSSC-SXGWCWSVSA-N
XLogP4.59
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333469
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917957
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371133
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108860462
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 75408984
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 170917863) is (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is Cc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)no1.
What is the InChIKey of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is JFADVSZLKKKSSC-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-7-15(14(3)25(12)18-6-4-5-17(21)10-18)9-16(11-22)20(26)23-19-8-13(2)27-24-19/h4-10H,1-3H3,(H,23,24,26)/b16-9-.
What are the key properties of (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 380.84 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 170917863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).