(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

C19H11BrN3O2- — CID 2345559

IUPAC(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C19H12BrN3O2/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(24)25)12-23(22-18)17-4-2-1-3-5-17/h1-10,12H,(H,24,25)/p-1/b14-10-
InChIKeyBXZGTYMCKZVNLC-UVTDQMKNSA-M
MW393.22 g/mol
LogP2.96
Rot. Bonds4

About (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 2345559) has the molecular formula C19H11BrN3O2- and a molecular weight of 393.22 g/mol. Its IUPAC name is (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID2345559
Molecular FormulaC19H11BrN3O2-
Molecular Weight393.22 g/mol
Exact Mass392.00
IUPAC Name(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C19H12BrN3O2/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(24)25)12-23(22-18)17-4-2-1-3-5-17/h1-10,12H,(H,24,25)/p-1/b14-10-
InChIKeyBXZGTYMCKZVNLC-UVTDQMKNSA-M
XLogP2.96
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate 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

(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 2345559) is (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is BXZGTYMCKZVNLC-UVTDQMKNSA-M. The full InChI is InChI=1S/C19H12BrN3O2/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(24)25)12-23(22-18)17-4-2-1-3-5-17/h1-10,12H,(H,24,25)/p-1/b14-10-.
What are the key properties of (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 393.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2345559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).