1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C19H23ClN6O2 — CID 135341810

IUPAC1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc4cn[nH]c34)CC2)C1
InChIInChI=1S/C19H23ClN6O2/c1-2-17(27)26-11-15(12-26)24-3-5-25(6-4-24)18(28)10-21-16-8-14(20)7-13-9-22-23-19(13)16/h2,7-9,15,21H,1,3-6,10-12H2,(H,22,23)
InChIKeyKDUDCCMVDFLBOX-UHFFFAOYSA-N
MW402.89 g/mol
LogP1.17
Rot. Bonds5

About 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135341810) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135341810
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc4cn[nH]c34)CC2)C1
InChIInChI=1S/C19H23ClN6O2/c1-2-17(27)26-11-15(12-26)24-3-5-25(6-4-24)18(28)10-21-16-8-14(20)7-13-9-22-23-19(13)16/h2,7-9,15,21H,1,3-6,10-12H2,(H,22,23)
InChIKeyKDUDCCMVDFLBOX-UHFFFAOYSA-N
XLogP1.17
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 146587913
1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 145284869
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279887
3-(6-chloro-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-chloro-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-chloro-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-1H-benzimidazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(6-cyclopropyl-2H-benzotriazol-4-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indazol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one;3-(5-cyclopropyl-1H-indol-7-yl)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 158225635
6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
CID 160877357
3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
CID 155208711
N-(5-chloro-1H-indazol-7-yl)acetamide
CID 119088127

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 135341810) is 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc4cn[nH]c34)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is KDUDCCMVDFLBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-2-17(27)26-11-15(12-26)24-3-5-25(6-4-24)18(28)10-21-16-8-14(20)7-13-9-22-23-19(13)16/h2,7-9,15,21H,1,3-6,10-12H2,(H,22,23).
What are the key properties of 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 402.89 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).