N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide

C30H23N5O — CID 71259599

IUPACN-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H23N5O/c36-29(33-25-20-31-32-21-25)28-26-18-10-11-19-27(26)35(34-28)30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-21H,(H,31,32)(H,33,36)
InChIKeyMUHPVDVIQUPUEE-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.85
Rot. Bonds6

About N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide

N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide (PubChem CID 71259599) has the molecular formula C30H23N5O and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide
PubChem CID71259599
Molecular FormulaC30H23N5O
Molecular Weight469.55 g/mol
Exact Mass469.19
IUPAC NameN-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H23N5O/c36-29(33-25-20-31-32-21-25)28-26-18-10-11-19-27(26)35(34-28)30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-21H,(H,31,32)(H,33,36)
InChIKeyMUHPVDVIQUPUEE-UHFFFAOYSA-N
XLogP5.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide?
The IUPAC name of N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide (CID 71259599) is N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide?
The canonical SMILES for N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide is O=C(Nc1cn[nH]c1)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide?
The InChIKey is MUHPVDVIQUPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O/c36-29(33-25-20-31-32-21-25)28-26-18-10-11-19-27(26)35(34-28)30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-21H,(H,31,32)(H,33,36).
What are the key properties of N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide?
N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)-1-tritylindazole-3-carboxamide is sourced from PubChem (CID 71259599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).