[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone

C23H28N6O — CID 163336251

IUPAC[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3CCc3nncn3C3CC3)[nH]n2)cc1C
InChIInChI=1S/C23H28N6O/c1-15-5-6-17(12-16(15)2)20-13-21(26-25-20)23(30)28-11-3-4-18(28)9-10-22-27-24-14-29(22)19-7-8-19/h5-6,12-14,18-19H,3-4,7-11H2,1-2H3,(H,25,26)
InChIKeyULZXOJCVQKAUSN-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.86
Rot. Bonds6

About [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone

[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 163336251) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID163336251
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3CCc3nncn3C3CC3)[nH]n2)cc1C
InChIInChI=1S/C23H28N6O/c1-15-5-6-17(12-16(15)2)20-13-21(26-25-20)23(30)28-11-3-4-18(28)9-10-22-27-24-14-29(22)19-7-8-19/h5-6,12-14,18-19H,3-4,7-11H2,1-2H3,(H,25,26)
InChIKeyULZXOJCVQKAUSN-UHFFFAOYSA-N
XLogP3.86
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 155882087
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70715141
(4-cyclopentylpiperazin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918366
[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 95851475
[2-(2-phenylethyl)piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 70780089
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-(3-phenoxypiperidin-1-yl)methanone
CID 154850398
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 94074907
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]methanone
CID 100634778
(6-methoxy-1H-indol-2-yl)-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]methanone
CID 155882027
[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 136757581
(4-benzylpiperidin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918352
[5-(3-methylphenyl)-1,3-oxazol-4-yl]-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]methanone
CID 155881706

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (CID 163336251) is [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCCC3CCc3nncn3C3CC3)[nH]n2)cc1C.
What is the InChIKey of [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is ULZXOJCVQKAUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-5-6-17(12-16(15)2)20-13-21(26-25-20)23(30)28-11-3-4-18(28)9-10-22-27-24-14-29(22)19-7-8-19/h5-6,12-14,18-19H,3-4,7-11H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
[2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 404.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 163336251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).