4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

C26H26ClN5O — CID 20877552

IUPAC4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H26ClN5O/c27-21-11-12-23-22(19-21)26(20-7-2-1-3-8-20)29-32(23)14-6-10-25(33)31-17-15-30(16-18-31)24-9-4-5-13-28-24/h1-5,7-9,11-13,19H,6,10,14-18H2
InChIKeyALHYXZLBLMSAHK-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.88
Rot. Bonds6

About 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 20877552) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID20877552
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H26ClN5O/c27-21-11-12-23-22(19-21)26(20-7-2-1-3-8-20)29-32(23)14-6-10-25(33)31-17-15-30(16-18-31)24-9-4-5-13-28-24/h1-5,7-9,11-13,19H,6,10,14-18H2
InChIKeyALHYXZLBLMSAHK-UHFFFAOYSA-N
XLogP4.88
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (CID 20877552) is 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is ALHYXZLBLMSAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c27-21-11-12-23-22(19-21)26(20-7-2-1-3-8-20)29-32(23)14-6-10-25(33)31-17-15-30(16-18-31)24-9-4-5-13-28-24/h1-5,7-9,11-13,19H,6,10,14-18H2.
What are the key properties of 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 459.98 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-phenylindazol-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 20877552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).