1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one

C29H25N5O2 — CID 118529661

IUPAC1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccc(-c3nc(-c4ccccc4)n(C(=O)CC)n3)c2)cc1-c1ccccc1
InChIInChI=1S/C29H25N5O2/c1-3-26(35)33-25(20-12-7-5-8-13-20)19-24(31-33)22-16-11-17-23(18-22)28-30-29(21-14-9-6-10-15-21)34(32-28)27(36)4-2/h5-19H,3-4H2,1-2H3
InChIKeyWGPKPZMNMBODDB-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.24
Rot. Bonds6

About 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one

1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one (PubChem CID 118529661) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
PubChem CID118529661
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccc(-c3nc(-c4ccccc4)n(C(=O)CC)n3)c2)cc1-c1ccccc1
InChIInChI=1S/C29H25N5O2/c1-3-26(35)33-25(20-12-7-5-8-13-20)19-24(31-33)22-16-11-17-23(18-22)28-30-29(21-14-9-6-10-15-21)34(32-28)27(36)4-2/h5-19H,3-4H2,1-2H3
InChIKeyWGPKPZMNMBODDB-UHFFFAOYSA-N
XLogP6.24
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 118927380
1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 53003435
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
CID 110868180
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
CID 118529484
ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
CID 162732914
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144
1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828601
1-ethyl-3,5-diphenylpyrazole
CID 12665793
1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828558
3-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 170092111

Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one (CID 118529661) is 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2cccc(-c3nc(-c4ccccc4)n(C(=O)CC)n3)c2)cc1-c1ccccc1.
What is the InChIKey of 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one?
The InChIKey is WGPKPZMNMBODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-3-26(35)33-25(20-12-7-5-8-13-20)19-24(31-33)22-16-11-17-23(18-22)28-30-29(21-14-9-6-10-15-21)34(32-28)27(36)4-2/h5-19H,3-4H2,1-2H3.
What are the key properties of 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one?
1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one has a molecular weight of 475.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 118529661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).