5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole

C18H28N4 — CID 167134467

IUPAC5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCN(C)C2)n1
InChIInChI=1S/C18H28N4/c1-13-7-8-14(2)21(13)17-11-16(18(3,4)5)22(19-17)15-9-10-20(6)12-15/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1
InChIKeyVRTUNTICDZSPED-HNNXBMFYSA-N
MW300.45 g/mol
LogP3.46
Rot. Bonds2

About 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole

5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole (PubChem CID 167134467) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole
PubChem CID167134467
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole
SMILESCc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCN(C)C2)n1
InChIInChI=1S/C18H28N4/c1-13-7-8-14(2)21(13)17-11-16(18(3,4)5)22(19-17)15-9-10-20(6)12-15/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1
InChIKeyVRTUNTICDZSPED-HNNXBMFYSA-N
XLogP3.46
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole?
The IUPAC name of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole (CID 167134467) is 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole.
What is the SMILES notation for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole?
The canonical SMILES for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole is Cc1ccc(C)n1-c1cc(C(C)(C)C)n([C@H]2CCN(C)C2)n1.
What is the InChIKey of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole?
The InChIKey is VRTUNTICDZSPED-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4/c1-13-7-8-14(2)21(13)17-11-16(18(3,4)5)22(19-17)15-9-10-20(6)12-15/h7-8,11,15H,9-10,12H2,1-6H3/t15-/m0/s1.
What are the key properties of 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole?
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole has a molecular weight of 300.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazole is sourced from PubChem (CID 167134467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).