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[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C24H27N3O3 — CID 127037651

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2cccn2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-17-7-9-21(27-13-5-11-25-27)20(14-17)24(28)26-12-4-6-19(26)15-18-8-10-22(29-2)23(16-18)30-3/h5,7-11,13-14,16,19H,4,6,12,15H2,1-3H3/t19-/m0/s1
InChIKeyUFKMMEFGMJOTTI-IBGZPJMESA-N
MW405.50 g/mol
LogP4.05
Rot. Bonds6

About [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 127037651) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID127037651
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2cccn2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-17-7-9-21(27-13-5-11-25-27)20(14-17)24(28)26-12-4-6-19(26)15-18-8-10-22(29-2)23(16-18)30-3/h5,7-11,13-14,16,19H,4,6,12,15H2,1-3H3/t19-/m0/s1
InChIKeyUFKMMEFGMJOTTI-IBGZPJMESA-N
XLogP4.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 127037651) is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2cccn2)cc1OC.
What is the InChIKey of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is UFKMMEFGMJOTTI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-7-9-21(27-13-5-11-25-27)20(14-17)24(28)26-12-4-6-19(26)15-18-8-10-22(29-2)23(16-18)30-3/h5,7-11,13-14,16,19H,4,6,12,15H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 405.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 127037651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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