N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide

C38H29N5O2 — CID 89407734

IUPACN-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide
SMILESO=Cc1cccc(Cn2cc(NC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)c1
InChIInChI=1S/C38H29N5O2/c44-27-29-14-12-13-28(23-29)25-42-26-33(24-39-42)40-37(45)36-34-21-10-11-22-35(34)43(41-36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-24,26-27H,25H2,(H,40,45)
InChIKeyUTDZFEQSEZWDAU-UHFFFAOYSA-N
MW587.68 g/mol
LogP7.19
Rot. Bonds9

About N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide

N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide (PubChem CID 89407734) has the molecular formula C38H29N5O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide
PubChem CID89407734
Molecular FormulaC38H29N5O2
Molecular Weight587.68 g/mol
Exact Mass587.23
IUPAC NameN-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide
SMILESO=Cc1cccc(Cn2cc(NC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)c1
InChIInChI=1S/C38H29N5O2/c44-27-29-14-12-13-28(23-29)25-42-26-33(24-39-42)40-37(45)36-34-21-10-11-22-35(34)43(41-36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-24,26-27H,25H2,(H,40,45)
InChIKeyUTDZFEQSEZWDAU-UHFFFAOYSA-N
XLogP7.19
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(1-benzylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259797
N-[1-(2-phenylpropan-2-yl)pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71267246
(S)-N-(1-(1-phenylpropyl)-1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71267305
(R)-N-(1-(1-phenylpropyl)-1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 90656739
Achminaca
CID 137700313

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide?
The IUPAC name of N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide (CID 89407734) is N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide is O=Cc1cccc(Cn2cc(NC(=O)c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccccc34)cn2)c1.
What is the InChIKey of N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide?
The InChIKey is UTDZFEQSEZWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5O2/c44-27-29-14-12-13-28(23-29)25-42-26-33(24-39-42)40-37(45)36-34-21-10-11-22-35(34)43(41-36)38(30-15-4-1-5-16-30,31-17-6-2-7-18-31)32-19-8-3-9-20-32/h1-24,26-27H,25H2,(H,40,45).
What are the key properties of N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide?
N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-formylphenyl)methyl]pyrazol-4-yl]-1-tritylindazole-3-carboxamide is sourced from PubChem (CID 89407734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).