[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone

C25H22BrN5O2 — CID 155514919

IUPAC[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)ccc12
InChIInChI=1S/C25H22BrN5O2/c26-20-8-5-18(6-9-20)25(33)31-13-11-30(12-14-31)24(32)17-3-1-16(2-4-17)19-7-10-21-22(15-19)28-29-23(21)27/h1-10,15H,11-14H2,(H3,27,28,29)
InChIKeyYIPPHGKJWRCYPT-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.17
Rot. Bonds3

About [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone

[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone (PubChem CID 155514919) has the molecular formula C25H22BrN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone
PubChem CID155514919
Molecular FormulaC25H22BrN5O2
Molecular Weight504.39 g/mol
Exact Mass503.10
IUPAC Name[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)ccc12
InChIInChI=1S/C25H22BrN5O2/c26-20-8-5-18(6-9-20)25(33)31-13-11-30(12-14-31)24(32)17-3-1-16(2-4-17)19-7-10-21-22(15-19)28-29-23(21)27/h1-10,15H,11-14H2,(H3,27,28,29)
InChIKeyYIPPHGKJWRCYPT-UHFFFAOYSA-N
XLogP4.17
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone (CID 155514919) is [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone is Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)ccc12.
What is the InChIKey of [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone?
The InChIKey is YIPPHGKJWRCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2/c26-20-8-5-18(6-9-20)25(33)31-13-11-30(12-14-31)24(32)17-3-1-16(2-4-17)19-7-10-21-22(15-19)28-29-23(21)27/h1-10,15H,11-14H2,(H3,27,28,29).
What are the key properties of [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone?
[4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone has a molecular weight of 504.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-1H-indazol-6-yl)phenyl]-[4-(4-bromobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155514919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).