3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid

C21H10ClF6N3O2 — CID 90908084

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C21H10ClF6N3O2/c22-16-3-1-2-11(5-16)18-13(4-12(9-29)19(32)33)10-31(30-18)17-7-14(20(23,24)25)6-15(8-17)21(26,27)28/h1-8,10H,(H,32,33)
InChIKeyMPXKSVFSILZVLC-UHFFFAOYSA-N
MW485.77 g/mol
LogP6.22
Rot. Bonds4

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid

3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid (PubChem CID 90908084) has the molecular formula C21H10ClF6N3O2 and a molecular weight of 485.77 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
PubChem CID90908084
Molecular FormulaC21H10ClF6N3O2
Molecular Weight485.77 g/mol
Exact Mass485.04
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C21H10ClF6N3O2/c22-16-3-1-2-11(5-16)18-13(4-12(9-29)19(32)33)10-31(30-18)17-7-14(20(23,24)25)6-15(8-17)21(26,27)28/h1-8,10H,(H,32,33)
InChIKeyMPXKSVFSILZVLC-UHFFFAOYSA-N
XLogP6.22
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid (CID 90908084) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is MPXKSVFSILZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF6N3O2/c22-16-3-1-2-11(5-16)18-13(4-12(9-29)19(32)33)10-31(30-18)17-7-14(20(23,24)25)6-15(8-17)21(26,27)28/h1-8,10H,(H,32,33).
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid?
3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 485.77 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 90908084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).