ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate

C20H20ClF3N2O3 — CID 90712211

IUPACethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OCC2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF3N2O3/c1-2-28-19(27)8-7-16-10-18(29-12-13-3-4-13)25-26(16)11-14-5-6-15(9-17(14)21)20(22,23)24/h5-10,13H,2-4,11-12H2,1H3
InChIKeyCWQLXVWBOSFPHB-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.97
Rot. Bonds8

About ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate

ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate (PubChem CID 90712211) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
PubChem CID90712211
Molecular FormulaC20H20ClF3N2O3
Molecular Weight428.84 g/mol
Exact Mass428.11
IUPAC Nameethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OCC2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF3N2O3/c1-2-28-19(27)8-7-16-10-18(29-12-13-3-4-13)25-26(16)11-14-5-6-15(9-17(14)21)20(22,23)24/h5-10,13H,2-4,11-12H2,1H3
InChIKeyCWQLXVWBOSFPHB-UHFFFAOYSA-N
XLogP4.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-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

ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68550319
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
CID 174548635
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
CID 86618830
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
CID 69077340
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate (CID 90712211) is ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate is CCOC(=O)C=Cc1cc(OCC2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate?
The InChIKey is CWQLXVWBOSFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c1-2-28-19(27)8-7-16-10-18(29-12-13-3-4-13)25-26(16)11-14-5-6-15(9-17(14)21)20(22,23)24/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate?
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate has a molecular weight of 428.84 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate is sourced from PubChem (CID 90712211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).