[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone

C25H21Cl2N5O2 — CID 122196083

IUPAC[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIInChI=1S/C25H21Cl2N5O2/c26-17-8-9-19(20(27)14-17)25(34)32-12-10-31(11-13-32)24(33)16-6-4-15(5-7-16)18-2-1-3-21-22(18)23(28)30-29-21/h1-9,14H,10-13H2,(H3,28,29,30)
InChIKeyKFUPFXKVTHKTDP-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.72
Rot. Bonds3

About [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone

[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone (PubChem CID 122196083) has the molecular formula C25H21Cl2N5O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
PubChem CID122196083
Molecular FormulaC25H21Cl2N5O2
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC Name[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIInChI=1S/C25H21Cl2N5O2/c26-17-8-9-19(20(27)14-17)25(34)32-12-10-31(11-13-32)24(33)16-6-4-15(5-7-16)18-2-1-3-21-22(18)23(28)30-29-21/h1-9,14H,10-13H2,(H3,28,29,30)
InChIKeyKFUPFXKVTHKTDP-UHFFFAOYSA-N
XLogP4.72
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.72
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-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone (CID 122196083) is [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone is Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12.
What is the InChIKey of [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is KFUPFXKVTHKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2/c26-17-8-9-19(20(27)14-17)25(34)32-12-10-31(11-13-32)24(33)16-6-4-15(5-7-16)18-2-1-3-21-22(18)23(28)30-29-21/h1-9,14H,10-13H2,(H3,28,29,30).
What are the key properties of [4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone?
[4-(3-amino-1H-indazol-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 494.38 g/mol, XLogP of 4.72, 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-4-yl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122196083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).