prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate

C17H13Cl2N3O2 — CID 42993397

IUPACprop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C17H13Cl2N3O2/c1-3-8-24-17(23)12(10-20)9-13-11(2)21-22(16(13)19)15-7-5-4-6-14(15)18/h3-7,9H,1,8H2,2H3/b12-9+
InChIKeyUQOKCCUMMFDVTB-FMIVXFBMSA-N
MW362.22 g/mol
LogP4.12
Rot. Bonds5

About prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate

prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 42993397) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID42993397
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Nameprop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIInChI=1S/C17H13Cl2N3O2/c1-3-8-24-17(23)12(10-20)9-13-11(2)21-22(16(13)19)15-7-5-4-6-14(15)18/h3-7,9H,1,8H2,2H3/b12-9+
InChIKeyUQOKCCUMMFDVTB-FMIVXFBMSA-N
XLogP4.12
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-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

(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
CID 52559148
3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 4543971
ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
CID 3585965
5-chloro-1-(2-chlorophenyl)-3,4-dimethylpyrazole
CID 66023026
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 42993397) is prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2Cl)c1Cl.
What is the InChIKey of prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is UQOKCCUMMFDVTB-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c1-3-8-24-17(23)12(10-20)9-13-11(2)21-22(16(13)19)15-7-5-4-6-14(15)18/h3-7,9H,1,8H2,2H3/b12-9+.
What are the key properties of prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate?
prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 362.22 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 42993397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).