4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one

C19H14F3N5O — CID 21106496

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H14F3N5O/c1-11-10-16(25-24-11)23-17-14-4-2-3-5-15(14)18(28)27(26-17)13-8-6-12(7-9-13)19(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyMODADWRACQIEMS-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.18
Rot. Bonds3

About 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 21106496) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID21106496
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H14F3N5O/c1-11-10-16(25-24-11)23-17-14-4-2-3-5-15(14)18(28)27(26-17)13-8-6-12(7-9-13)19(20,21)22/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyMODADWRACQIEMS-UHFFFAOYSA-N
XLogP4.18
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (CID 21106496) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is Cc1cc(Nc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is MODADWRACQIEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-11-10-16(25-24-11)23-17-14-4-2-3-5-15(14)18(28)27(26-17)13-8-6-12(7-9-13)19(20,21)22/h2-10H,1H3,(H2,23,24,25,26).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 385.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 21106496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).