3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole

C27H25N3 — CID 126655655

IUPAC3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole
SMILESCC1=CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C27H25N3/c1-22-17-19-29(21-22)26-18-20-30(28-26)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,20H,19,21H2,1H3
InChIKeyHMVVMYUMIXIBEL-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.49
Rot. Bonds5

About 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole

3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole (PubChem CID 126655655) has the molecular formula C27H25N3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole.

Molecular Properties

Compound Name3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole
PubChem CID126655655
Molecular FormulaC27H25N3
Molecular Weight391.52 g/mol
Exact Mass391.20
IUPAC Name3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole
SMILESCC1=CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1
InChIInChI=1S/C27H25N3/c1-22-17-19-29(21-22)26-18-20-30(28-26)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,20H,19,21H2,1H3
InChIKeyHMVVMYUMIXIBEL-UHFFFAOYSA-N
XLogP5.49
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-tritylpyrazole
CID 71182235
[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
CID 126655421
(1-tritylpyrazol-3-yl)methanol
CID 14239709
4-methyl-1-tritylpyrazole-3-carbaldehyde
CID 91588623
2-(1-tritylpyrazol-3-yl)benzaldehyde
CID 172553002
3-(3-methoxyphenyl)-1-tritylpyrazole
CID 174775864
[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]boronic acid
CID 22032291
N-(1-tritylpyrazol-3-yl)but-3-enamide
CID 126655633
5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one
CID 53387398
N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine
CID 126655653
(2S)-3-methyl-1-trityl-2,5-dihydropyrrole-2-carboxylic acid
CID 140630872
2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole
CID 168554392

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole?
The IUPAC name of 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole (CID 126655655) is 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole.
What is the SMILES notation for 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole?
The canonical SMILES for 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole is CC1=CCN(c2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1.
What is the InChIKey of 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole?
The InChIKey is HMVVMYUMIXIBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3/c1-22-17-19-29(21-22)26-18-20-30(28-26)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,20H,19,21H2,1H3.
What are the key properties of 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole?
3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole has a molecular weight of 391.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole is sourced from PubChem (CID 126655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).