acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine

C44H43F3N12O5 — CID 158692071

IUPACacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine
SMILESCC(=O)O.Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1ccnnc1.O=C=O.c1ccnnc1
InChIInChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(7-10)18-11-2-3-11)19-14(20)9-5-6-16-17-8-9;15-10-1-4-12-13(7-10)19(11-2-3-11)14(18-12)9-5-6-16-17-8-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);
InChIKeyBKDDJFIRPHYDHU-UHFFFAOYSA-N
MW876.90 g/mol
LogP7.38
Rot. Bonds8

About acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine

acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine (PubChem CID 158692071) has the molecular formula C44H43F3N12O5 and a molecular weight of 876.90 g/mol. Its IUPAC name is acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine.

Molecular Properties

Compound Nameacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine
PubChem CID158692071
Molecular FormulaC44H43F3N12O5
Molecular Weight876.90 g/mol
Exact Mass876.34
IUPAC Nameacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine
SMILESCC(=O)O.Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1ccnnc1.O=C=O.c1ccnnc1
InChIInChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(7-10)18-11-2-3-11)19-14(20)9-5-6-16-17-8-9;15-10-1-4-12-13(7-10)19(11-2-3-11)14(18-12)9-5-6-16-17-8-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);
InChIKeyBKDDJFIRPHYDHU-UHFFFAOYSA-N
XLogP7.38
TPSA245.78 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.90
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine?
The IUPAC name of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine (CID 158692071) is acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine.
What is the SMILES notation for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine?
The canonical SMILES for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine is CC(=O)O.Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1ccnnc1.O=C=O.c1ccnnc1.
What is the InChIKey of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine?
The InChIKey is BKDDJFIRPHYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(7-10)18-11-2-3-11)19-14(20)9-5-6-16-17-8-9;15-10-1-4-12-13(7-10)19(11-2-3-11)14(18-12)9-5-6-16-17-8-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);.
What are the key properties of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine?
acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine has a molecular weight of 876.90 g/mol, XLogP of 7.38, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyridazine-4-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyridazin-4-ylbenzimidazole;pyridazine is sourced from PubChem (CID 158692071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).