1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O5 — CID 138033187

IUPAC1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(C(=O)N2CCCN(c3cccnn3)CC2)CC=CC1
InChIInChI=1S/C16H20N4O3.C2HF3O2/c21-14(16(15(22)23)6-1-2-7-16)20-10-4-9-19(11-12-20)13-5-3-8-17-18-13;3-2(4,5)1(6)7/h1-3,5,8H,4,6-7,9-12H2,(H,22,23);(H,6,7)
InChIKeyUCGSLAHMFUTMGO-UHFFFAOYSA-N
MW430.38 g/mol
LogP1.57
Rot. Bonds3

About 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138033187) has the molecular formula C18H21F3N4O5 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138033187
Molecular FormulaC18H21F3N4O5
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC Name1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(C(=O)N2CCCN(c3cccnn3)CC2)CC=CC1
InChIInChI=1S/C16H20N4O3.C2HF3O2/c21-14(16(15(22)23)6-1-2-7-16)20-10-4-9-19(11-12-20)13-5-3-8-17-18-13;3-2(4,5)1(6)7/h1-3,5,8H,4,6-7,9-12H2,(H,22,23);(H,6,7)
InChIKeyUCGSLAHMFUTMGO-UHFFFAOYSA-N
XLogP1.57
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 167977039
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86905086
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 154739983
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430
2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 167843419
(5-phenyl-1H-pyrazol-4-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 154747999
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 126771635
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 126771039
(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86945380
1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894393

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138033187) is 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1(C(=O)N2CCCN(c3cccnn3)CC2)CC=CC1.
What is the InChIKey of 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UCGSLAHMFUTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C2HF3O2/c21-14(16(15(22)23)6-1-2-7-16)20-10-4-9-19(11-12-20)13-5-3-8-17-18-13;3-2(4,5)1(6)7/h1-3,5,8H,4,6-7,9-12H2,(H,22,23);(H,6,7).
What are the key properties of 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138033187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).