1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H21N3O — CID 171716220

IUPAC1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(-n3cccc3)c2)CC1c1cccc(C)c1
InChIInChI=1S/C22H21N3O/c1-16-7-5-9-19(13-16)22-15-21(23-25(22)17(2)26)18-8-6-10-20(14-18)24-11-3-4-12-24/h3-14,22H,15H2,1-2H3
InChIKeyJKOFVDICYHSMGZ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.48
Rot. Bonds3

About 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171716220) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID171716220
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(-n3cccc3)c2)CC1c1cccc(C)c1
InChIInChI=1S/C22H21N3O/c1-16-7-5-9-19(13-16)22-15-21(23-25(22)17(2)26)18-8-6-10-20(14-18)24-11-3-4-12-24/h3-14,22H,15H2,1-2H3
InChIKeyJKOFVDICYHSMGZ-UHFFFAOYSA-N
XLogP4.48
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
1-[(3S)-3,5-bis(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97310245
1-[5-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 170788089
N-[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 71844547
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 171716220) is 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2cccc(-n3cccc3)c2)CC1c1cccc(C)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JKOFVDICYHSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-7-5-9-19(13-16)22-15-21(23-25(22)17(2)26)18-8-6-10-20(14-18)24-11-3-4-12-24/h3-14,22H,15H2,1-2H3.
What are the key properties of 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)-5-(3-pyrrol-1-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171716220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).