[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone

C27H22FN5O3 — CID 122204529

IUPAC[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1OC
InChIInChI=1S/C27H22FN5O3/c1-35-24-13-8-18(14-25(24)36-2)15-32-17-23(29-31-32)27(34)22-16-33(21-6-4-3-5-7-21)30-26(22)19-9-11-20(28)12-10-19/h3-14,16-17H,15H2,1-2H3
InChIKeyBASABKRMOALIDI-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.57
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone

[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 122204529) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID122204529
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCOc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1OC
InChIInChI=1S/C27H22FN5O3/c1-35-24-13-8-18(14-25(24)36-2)15-32-17-23(29-31-32)27(34)22-16-33(21-6-4-3-5-7-21)30-26(22)19-9-11-20(28)12-10-19/h3-14,16-17H,15H2,1-2H3
InChIKeyBASABKRMOALIDI-UHFFFAOYSA-N
XLogP4.57
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone (CID 122204529) is [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone is COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nn2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is BASABKRMOALIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-35-24-13-8-18(14-25(24)36-2)15-32-17-23(29-31-32)27(34)22-16-33(21-6-4-3-5-7-21)30-26(22)19-9-11-20(28)12-10-19/h3-14,16-17H,15H2,1-2H3.
What are the key properties of [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone?
[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 483.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 122204529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).