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Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane

C25H37N7O3 — CID 145054357

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACacetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane
SMILESC#C.CC.CC(=O)c1cn(/C=C(/CN)CO)nc1Nc1ccc(N2CCN(C3COC3)CC2)cn1
InChIInChI=1S/C21H29N7O3.C2H6.C2H2/c1-15(30)19-11-28(10-16(8-22)12-29)25-21(19)24-20-3-2-17(9-23-20)26-4-6-27(7-5-26)18-13-31-14-18;2*1-2/h2-3,9-11,18,29H,4-8,12-14,22H2,1H3,(H,23,24,25);1-2H3;1-2H/b16-10-;;
InChIKeyCOIIYLNPXMGKKH-FLPKAINGSA-N
MW483.62 g/mol
LogP1.81
Rot. Bonds8

About Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane

Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane (PubChem CID 145054357) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane.

Molecular Properties

Compound NameAcetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane
PubChem CID145054357
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Nameacetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane
SMILESC#C.CC.CC(=O)c1cn(/C=C(/CN)CO)nc1Nc1ccc(N2CCN(C3COC3)CC2)cn1
InChIInChI=1S/C21H29N7O3.C2H6.C2H2/c1-15(30)19-11-28(10-16(8-22)12-29)25-21(19)24-20-3-2-17(9-23-20)26-4-6-27(7-5-26)18-13-31-14-18;2*1-2/h2-3,9-11,18,29H,4-8,12-14,22H2,1H3,(H,23,24,25);1-2H3;1-2H/b16-10-;;
InChIKeyCOIIYLNPXMGKKH-FLPKAINGSA-N
XLogP1.81
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane?
The IUPAC name of Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane (CID 145054357) is acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane.
What is the SMILES notation for Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane?
The canonical SMILES for Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane is C#C.CC.CC(=O)c1cn(/C=C(/CN)CO)nc1Nc1ccc(N2CCN(C3COC3)CC2)cn1.
What is the InChIKey of Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane?
The InChIKey is COIIYLNPXMGKKH-FLPKAINGSA-N. The full InChI is InChI=1S/C21H29N7O3.C2H6.C2H2/c1-15(30)19-11-28(10-16(8-22)12-29)25-21(19)24-20-3-2-17(9-23-20)26-4-6-27(7-5-26)18-13-31-14-18;2*1-2/h2-3,9-11,18,29H,4-8,12-14,22H2,1H3,(H,23,24,25);1-2H3;1-2H/b16-10-;;.
What are the key properties of Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane?
Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane has a molecular weight of 483.62 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Acetylene;1-[1-[(Z)-2-(aminomethyl)-3-hydroxyprop-1-enyl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazol-4-yl]ethanone;ethane is sourced from PubChem (CID 145054357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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