3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid

C22H21F3N4O4 — CID 166250170

IUPAC3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C1CN(C(=O)c2n[nH]c3ccccc3c2=O)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2.C2HF3O2/c1-13-6-2-3-7-14(13)17-12-24(11-10-21-17)20(26)18-19(25)15-8-4-5-9-16(15)22-23-18;3-2(4,5)1(6)7/h2-9,17,21H,10-12H2,1H3,(H,22,25);(H,6,7)
InChIKeyCSNZUJQTOCBXOB-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.65
Rot. Bonds2

About 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid

3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 166250170) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID166250170
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C1CN(C(=O)c2n[nH]c3ccccc3c2=O)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2.C2HF3O2/c1-13-6-2-3-7-14(13)17-12-24(11-10-21-17)20(26)18-19(25)15-8-4-5-9-16(15)22-23-18;3-2(4,5)1(6)7/h2-9,17,21H,10-12H2,1H3,(H,22,25);(H,6,7)
InChIKeyCSNZUJQTOCBXOB-UHFFFAOYSA-N
XLogP2.65
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
3-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1H-cinnolin-4-one
CID 124575581
7-fluoro-4-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 166364007
(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
CID 86937466
[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 136587995
(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one
CID 124592707
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
CID 47340273
7-(1H-indazole-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094890

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid (CID 166250170) is 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid is Cc1ccccc1C1CN(C(=O)c2n[nH]c3ccccc3c2=O)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CSNZUJQTOCBXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C2HF3O2/c1-13-6-2-3-7-14(13)17-12-24(11-10-21-17)20(26)18-19(25)15-8-4-5-9-16(15)22-23-18;3-2(4,5)1(6)7/h2-9,17,21H,10-12H2,1H3,(H,22,25);(H,6,7).
What are the key properties of 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid?
3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 462.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)piperazine-1-carbonyl]-1H-cinnolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166250170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).