tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile

C57H69Cl3F3N15O6 — CID 161062647

IUPACtert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1.CC(C)c1ccc(CC(=O)O)cc1.N#Cc1ccc(Cl)nn1.N#Cc1ccc(N2CCNCC2)nn1.O=C(C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C20H23N5O.C11H14O2.C9H11N5.C9H18N2O2.C5H2ClN3.C3HCl2F3O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19;1-8(2)10-5-3-9(4-6-10)7-11(12)13;10-7-8-1-2-9(13-12-8)14-5-3-11-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7)8-9-5;4-2(5)1(9)3(6,7)8/h3-8,15H,9-13H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);1-2,11H,3-6H2;10H,4-7H2,1-3H3;1-2H;2H
InChIKeyUDPBTNIMALTACF-UHFFFAOYSA-N
MW1223.63 g/mol
LogP8.31
Rot. Bonds9

About tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile

tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile (PubChem CID 161062647) has the molecular formula C57H69Cl3F3N15O6 and a molecular weight of 1223.63 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
PubChem CID161062647
Molecular FormulaC57H69Cl3F3N15O6
Molecular Weight1223.63 g/mol
Exact Mass1221.46
IUPAC Nametert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1.CC(C)c1ccc(CC(=O)O)cc1.N#Cc1ccc(Cl)nn1.N#Cc1ccc(N2CCNCC2)nn1.O=C(C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C20H23N5O.C11H14O2.C9H11N5.C9H18N2O2.C5H2ClN3.C3HCl2F3O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19;1-8(2)10-5-3-9(4-6-10)7-11(12)13;10-7-8-1-2-9(13-12-8)14-5-3-11-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7)8-9-5;4-2(5)1(9)3(6,7)8/h3-8,15H,9-13H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);1-2,11H,3-6H2;10H,4-7H2,1-3H3;1-2H;2H
InChIKeyUDPBTNIMALTACF-UHFFFAOYSA-N
XLogP8.31
TPSA283.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.63
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one
CID 158901613
6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile
CID 139547732
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]ethanone
CID 160987829
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 155161520
6-[4-[2-(1-methyl-2-propan-2-ylimidazol-4-yl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 139547804
tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
CID 165044097
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
6-[4-[2-[2-(methylamino)pyrimidin-5-yl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 155161855

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile (CID 161062647) is tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile is CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1.CC(C)c1ccc(CC(=O)O)cc1.N#Cc1ccc(Cl)nn1.N#Cc1ccc(N2CCNCC2)nn1.O=C(C(Cl)Cl)C(F)(F)F.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is UDPBTNIMALTACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C11H14O2.C9H11N5.C9H18N2O2.C5H2ClN3.C3HCl2F3O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19;1-8(2)10-5-3-9(4-6-10)7-11(12)13;10-7-8-1-2-9(13-12-8)14-5-3-11-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-5-2-1-4(3-7)8-9-5;4-2(5)1(9)3(6,7)8/h3-8,15H,9-13H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);1-2,11H,3-6H2;10H,4-7H2,1-3H3;1-2H;2H.
What are the key properties of tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile?
tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 1223.63 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;6-chloropyridazine-3-carbonitrile;3,3-dichloro-1,1,1-trifluoropropan-2-one;6-piperazin-1-ylpyridazine-3-carbonitrile;2-(4-propan-2-ylphenyl)acetic acid;6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 161062647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).