N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

C23H20F3N5O2 — CID 42949419

IUPACN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCc1c(C(C)NC(=O)Cn2ncc3ccccc3c2=O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O2/c1-14(29-21(32)13-30-22(33)19-9-4-3-6-16(19)11-27-30)20-12-28-31(15(20)2)18-8-5-7-17(10-18)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,29,32)
InChIKeyFOUPCAILYOFJDR-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.79
Rot. Bonds5

About N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 42949419) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID42949419
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC NameN-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCc1c(C(C)NC(=O)Cn2ncc3ccccc3c2=O)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O2/c1-14(29-21(32)13-30-22(33)19-9-4-3-6-16(19)11-27-30)20-12-28-31(15(20)2)18-8-5-7-17(10-18)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,29,32)
InChIKeyFOUPCAILYOFJDR-UHFFFAOYSA-N
XLogP3.79
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55592695
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55574732
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
CID 43057430
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
CID 47023026
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]cyclopropanecarboxamide
CID 42890550
N-(3-methylphenyl)-2-[2-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
CID 43066568
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazine-2-carboxamide
CID 42945226
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369275
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 30766061
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
CID 42945222

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (CID 42949419) is N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is Cc1c(C(C)NC(=O)Cn2ncc3ccccc3c2=O)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is FOUPCAILYOFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-14(29-21(32)13-30-22(33)19-9-4-3-6-16(19)11-27-30)20-12-28-31(15(20)2)18-8-5-7-17(10-18)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,29,32).
What are the key properties of N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 455.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 42949419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).