2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone

C31H24N4O — CID 159061475

IUPAC2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
SMILESO=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C31H24N4O/c36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22H,20H2,(H,32,33)
InChIKeyXUTPNHCMPRPBDR-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.03
Rot. Bonds7

About 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone

2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone (PubChem CID 159061475) has the molecular formula C31H24N4O and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
PubChem CID159061475
Molecular FormulaC31H24N4O
Molecular Weight468.56 g/mol
Exact Mass468.20
IUPAC Name2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone
SMILESO=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C31H24N4O/c36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22H,20H2,(H,32,33)
InChIKeyXUTPNHCMPRPBDR-UHFFFAOYSA-N
XLogP6.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide
CID 71259599
(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate
CID 59838658
1-(1H-pyrazol-4-yl)indol-3-amine;2,2,2-trifluoroacetic acid
CID 175939513
1-(1-methylindazol-3-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 103124107
1-(1-methylindazol-3-yl)-2-(4-methylphenyl)ethanone
CID 103123957
2-oxo-3-(1H-pyrazol-4-yl)propanoic acid
CID 139891823
2-(1-tritylindazol-4-yl)oxybenzoic acid
CID 67226752
[2-(1H-pyrazol-4-yl)acetyl]oxy 2-(1H-pyrazol-4-yl)ethaneperoxoate
CID 91109492
2-(1H-pyrazol-4-yl)acetamide
CID 22405808
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
CID 141079201
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid
CID 166363943
(2S)-2-amino-3-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 93428558

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The IUPAC name of 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone (CID 159061475) is 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The canonical SMILES for 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone is O=C(Cc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
The InChIKey is XUTPNHCMPRPBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O/c36-29(20-23-21-32-33-22-23)30-27-18-10-11-19-28(27)35(34-30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-19,21-22H,20H2,(H,32,33).
What are the key properties of 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone?
2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone has a molecular weight of 468.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)-1-(1-tritylindazol-3-yl)ethanone is sourced from PubChem (CID 159061475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).