(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

C23H19BrN4O3S — CID 34259160

IUPAC(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H19BrN4O3S/c24-19-8-6-16(7-9-19)22-18(14-28(27-22)21-4-2-1-3-5-21)12-17(13-25)23(29)26-20-10-11-32(30,31)15-20/h1-9,12,14,20H,10-11,15H2,(H,26,29)/b17-12+/t20-/m1/s1
InChIKeyRPLCUHORCSFTBG-KEWOFRHOSA-N
MW511.40 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 34259160) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID34259160
Molecular FormulaC23H19BrN4O3S
Molecular Weight511.40 g/mol
Exact Mass510.04
IUPAC Name(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H19BrN4O3S/c24-19-8-6-16(7-9-19)22-18(14-28(27-22)21-4-2-1-3-5-21)12-17(13-25)23(29)26-20-10-11-32(30,31)15-20/h1-9,12,14,20H,10-11,15H2,(H,26,29)/b17-12+/t20-/m1/s1
InChIKeyRPLCUHORCSFTBG-KEWOFRHOSA-N
XLogP3.51
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700497
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700545
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700783
2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4701091
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806761
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 34259160) is (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is RPLCUHORCSFTBG-KEWOFRHOSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c24-19-8-6-16(7-9-19)22-18(14-28(27-22)21-4-2-1-3-5-21)12-17(13-25)23(29)26-20-10-11-32(30,31)15-20/h1-9,12,14,20H,10-11,15H2,(H,26,29)/b17-12+/t20-/m1/s1.
What are the key properties of (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 511.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 34259160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).