1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone

C22H17N5O — CID 44577740

IUPAC1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N5O/c28-22(21-16-5-1-4-8-20(16)26-27-21)17-6-2-3-7-19(17)23-12-14-9-10-18-15(11-14)13-24-25-18/h1-11,13,23H,12H2,(H,24,25)(H,26,27)
InChIKeyPFOPUBRYMLGYFO-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.28
Rot. Bonds5

About 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone

1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone (PubChem CID 44577740) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone
PubChem CID44577740
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone
SMILESO=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N5O/c28-22(21-16-5-1-4-8-20(16)26-27-21)17-6-2-3-7-19(17)23-12-14-9-10-18-15(11-14)13-24-25-18/h1-11,13,23H,12H2,(H,24,25)(H,26,27)
InChIKeyPFOPUBRYMLGYFO-UHFFFAOYSA-N
XLogP4.28
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone?
The IUPAC name of 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone (CID 44577740) is 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone.
What is the SMILES notation for 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone?
The canonical SMILES for 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone is O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12.
What is the InChIKey of 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone?
The InChIKey is PFOPUBRYMLGYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c28-22(21-16-5-1-4-8-20(16)26-27-21)17-6-2-3-7-19(17)23-12-14-9-10-18-15(11-14)13-24-25-18/h1-11,13,23H,12H2,(H,24,25)(H,26,27).
What are the key properties of 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone?
1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone has a molecular weight of 367.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-3-yl-[2-(1H-indazol-5-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 44577740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).