(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C19H23N3O2 — CID 74251163

IUPAC(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCCCC1C=CCN1C(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C19H23N3O2/c1-3-4-6-15-7-5-12-22(15)19(23)18-13-17(20-21-18)14-8-10-16(24-2)11-9-14/h5,7-11,13,15H,3-4,6,12H2,1-2H3,(H,20,21)
InChIKeyZOSJNNWXQBDUJJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.66
Rot. Bonds6

About (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone

(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 74251163) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID74251163
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCCCC1C=CCN1C(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C19H23N3O2/c1-3-4-6-15-7-5-12-22(15)19(23)18-13-17(20-21-18)14-8-10-16(24-2)11-9-14/h5,7-11,13,15H,3-4,6,12H2,1-2H3,(H,20,21)
InChIKeyZOSJNNWXQBDUJJ-UHFFFAOYSA-N
XLogP3.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 74251163) is (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is CCCCC1C=CCN1C(=O)c1cc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is ZOSJNNWXQBDUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-4-6-15-7-5-12-22(15)19(23)18-13-17(20-21-18)14-8-10-16(24-2)11-9-14/h5,7-11,13,15H,3-4,6,12H2,1-2H3,(H,20,21).
What are the key properties of (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
(2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 325.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2,5-dihydropyrrol-1-yl)-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 74251163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).