(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone

C35H26ClN3O — CID 59331975

IUPAC(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C35H26ClN3O/c1-25-32(33-22-19-27(23-37-33)34(40)26-17-20-31(36)21-18-26)24-39(38-25)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3
InChIKeyLUAAXIJQXNSKGX-UHFFFAOYSA-N
MW540.07 g/mol
LogP7.98
Rot. Bonds7

About (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone

(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone (PubChem CID 59331975) has the molecular formula C35H26ClN3O and a molecular weight of 540.07 g/mol. Its IUPAC name is (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone
PubChem CID59331975
Molecular FormulaC35H26ClN3O
Molecular Weight540.07 g/mol
Exact Mass539.18
IUPAC Name(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C35H26ClN3O/c1-25-32(33-22-19-27(23-37-33)34(40)26-17-20-31(36)21-18-26)24-39(38-25)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3
InChIKeyLUAAXIJQXNSKGX-UHFFFAOYSA-N
XLogP7.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 57.98
H-Bond Donors ≤ 50
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 (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone?
The IUPAC name of (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone (CID 59331975) is (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone?
The InChIKey is LUAAXIJQXNSKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClN3O/c1-25-32(33-22-19-27(23-37-33)34(40)26-17-20-31(36)21-18-26)24-39(38-25)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-24H,1H3.
What are the key properties of (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone?
(4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone has a molecular weight of 540.07 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[6-(3-methyl-1-tritylpyrazol-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 59331975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).