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

C19H14ClF3N4O — CID 24947779

IUPAC1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESC=CCNc1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C19H14ClF3N4O/c1-2-8-24-17-15-9-11(6-7-14(15)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)
InChIKeyMPYVHPKDWJHJPU-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.15
Rot. Bonds5

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

1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947779) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947779
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESC=CCNc1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C19H14ClF3N4O/c1-2-8-24-17-15-9-11(6-7-14(15)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)
InChIKeyMPYVHPKDWJHJPU-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 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947779) is 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is C=CCNc1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is MPYVHPKDWJHJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-2-8-24-17-15-9-11(6-7-14(15)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 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
1-chloro-4-(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 1-chloro-4-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).