1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C27H24BrN5O2 — CID 156612765

IUPAC1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2nnn(-c3ccc(Br)cc3)c2C)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H24BrN5O2/c1-18-27(29-31-32(18)23-12-10-22(28)11-13-23)25-16-26(33(30-25)19(2)34)21-8-14-24(15-9-21)35-17-20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3
InChIKeyOEKOEUWBGUHFED-UHFFFAOYSA-N
MW530.43 g/mol
LogP5.61
Rot. Bonds6

About 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 156612765) has the molecular formula C27H24BrN5O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID156612765
Molecular FormulaC27H24BrN5O2
Molecular Weight530.43 g/mol
Exact Mass529.11
IUPAC Name1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2nnn(-c3ccc(Br)cc3)c2C)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H24BrN5O2/c1-18-27(29-31-32(18)23-12-10-22(28)11-13-23)25-16-26(33(30-25)19(2)34)21-8-14-24(15-9-21)35-17-20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3
InChIKeyOEKOEUWBGUHFED-UHFFFAOYSA-N
XLogP5.61
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 156612763
1-[(3R)-5-(4-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135831365
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
CID 139083922
1-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
2,3-diphenyl-5-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 50886955
2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072432
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
2-[1-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 71724297

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 156612765) is 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2nnn(-c3ccc(Br)cc3)c2C)CC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OEKOEUWBGUHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O2/c1-18-27(29-31-32(18)23-12-10-22(28)11-13-23)25-16-26(33(30-25)19(2)34)21-8-14-24(15-9-21)35-17-20-6-4-3-5-7-20/h3-15,26H,16-17H2,1-2H3.
What are the key properties of 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 530.43 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 156612765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).