(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

C20H16ClFN4O2 — CID 170917957

IUPAC(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
SMILESCc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)no1
InChIInChI=1S/C20H16ClFN4O2/c1-11-6-14(13(3)26(11)16-4-5-18(22)17(21)9-16)8-15(10-23)20(27)24-19-7-12(2)28-25-19/h4-9H,1-3H3,(H,24,25,27)/b15-8-
InChIKeyDRSQOKXXMDGFIC-NVNXTCNLSA-N
MW398.83 g/mol
LogP4.73
Rot. Bonds4

About (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

(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 (PubChem CID 170917957) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170917957
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name(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
SMILESCc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)no1
InChIInChI=1S/C20H16ClFN4O2/c1-11-6-14(13(3)26(11)16-4-5-18(22)17(21)9-16)8-15(10-23)20(27)24-19-7-12(2)28-25-19/h4-9H,1-3H3,(H,24,25,27)/b15-8-
InChIKeyDRSQOKXXMDGFIC-NVNXTCNLSA-N
XLogP4.73
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.73
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'}

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Related Compounds

(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
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-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912561
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382400
(E)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126069213
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299
(Z)-3-[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126374763
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)no1.
What is the InChIKey of (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?
The InChIKey is DRSQOKXXMDGFIC-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-11-6-14(13(3)26(11)16-4-5-18(22)17(21)9-16)8-15(10-23)20(27)24-19-7-12(2)28-25-19/h4-9H,1-3H3,(H,24,25,27)/b15-8-.
What are the key properties of (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?
(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 has a molecular weight of 398.83 g/mol, XLogP of 4.73, 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-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 170917957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).