4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H16Cl2F3N5O5 — CID 155566725

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15Cl2N5O3.C2HF3O2/c1-2-16(28)24-11-5-3-6-12(9-11)25-20(30)18-15(10-23-27-18)26-19(29)17-13(21)7-4-8-14(17)22;3-2(4,5)1(6)7/h2-10H,1H2,(H,23,27)(H,24,28)(H,25,30)(H,26,29);(H,6,7)
InChIKeyKJNCUQLBZWQOKF-UHFFFAOYSA-N
MW558.30 g/mol
LogP4.98
Rot. Bonds6

About 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155566725) has the molecular formula C22H16Cl2F3N5O5 and a molecular weight of 558.30 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155566725
Molecular FormulaC22H16Cl2F3N5O5
Molecular Weight558.30 g/mol
Exact Mass557.05
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15Cl2N5O3.C2HF3O2/c1-2-16(28)24-11-5-3-6-12(9-11)25-20(30)18-15(10-23-27-18)26-19(29)17-13(21)7-4-8-14(17)22;3-2(4,5)1(6)7/h2-10H,1H2,(H,23,27)(H,24,28)(H,25,30)(H,26,29);(H,6,7)
InChIKeyKJNCUQLBZWQOKF-UHFFFAOYSA-N
XLogP4.98
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.30
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155566725) is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KJNCUQLBZWQOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3.C2HF3O2/c1-2-16(28)24-11-5-3-6-12(9-11)25-20(30)18-15(10-23-27-18)26-19(29)17-13(21)7-4-8-14(17)22;3-2(4,5)1(6)7/h2-10H,1H2,(H,23,27)(H,24,28)(H,25,30)(H,26,29);(H,6,7).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.30 g/mol, XLogP of 4.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-(prop-2-enoylamino)phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).