N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

C21H17ClF3N3O2 — CID 3918362

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H17ClF3N3O2/c1-13-11-19(26-20(29)10-5-14-3-7-16(30-2)8-4-14)28(27-13)18-12-15(21(23,24)25)6-9-17(18)22/h3-12H,1-2H3,(H,26,29)
InChIKeyWZLYRPCHEMONJM-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.51
Rot. Bonds5

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 3918362) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID3918362
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C21H17ClF3N3O2/c1-13-11-19(26-20(29)10-5-14-3-7-16(30-2)8-4-14)28(27-13)18-12-15(21(23,24)25)6-9-17(18)22/h3-12H,1-2H3,(H,26,29)
InChIKeyWZLYRPCHEMONJM-UHFFFAOYSA-N
XLogP5.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 3918362) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2cc(C)nn2-c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is WZLYRPCHEMONJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-13-11-19(26-20(29)10-5-14-3-7-16(30-2)8-4-14)28(27-13)18-12-15(21(23,24)25)6-9-17(18)22/h3-12H,1-2H3,(H,26,29).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 435.83 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3918362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).