4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

C19H14ClF3N4O — CID 24947404

IUPAC4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESC=CCNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H14ClF3N4O/c1-2-8-24-17-14-7-6-11(9-15(14)16(20)26-27-17)18(28)25-13-5-3-4-12(10-13)19(21,22)23/h2-7,9-10H,1,8H2,(H,24,27)(H,25,28)
InChIKeyUWVAQHABQSKEGM-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.15
Rot. Bonds5

About 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide

4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947404) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947404
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESC=CCNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H14ClF3N4O/c1-2-8-24-17-14-7-6-11(9-15(14)16(20)26-27-17)18(28)25-13-5-3-4-12(10-13)19(21,22)23/h2-7,9-10H,1,8H2,(H,24,27)(H,25,28)
InChIKeyUWVAQHABQSKEGM-UHFFFAOYSA-N
XLogP5.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947404) is 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is C=CCNc1nnc(Cl)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is UWVAQHABQSKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-2-8-24-17-14-7-6-11(9-15(14)16(20)26-27-17)18(28)25-13-5-3-4-12(10-13)19(21,22)23/h2-7,9-10H,1,8H2,(H,24,27)(H,25,28).
What are the key properties of 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 406.80 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).