1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

C16H25N3O — CID 79097427

IUPAC1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCCC(C)n1ccc(Cn2ccc(C(O)C(C)C)c2)n1
InChIInChI=1S/C16H25N3O/c1-5-13(4)19-9-7-15(17-19)11-18-8-6-14(10-18)16(20)12(2)3/h6-10,12-13,16,20H,5,11H2,1-4H3
InChIKeyPHZOAXPJZNEQPZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.39
Rot. Bonds6

About 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79097427) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79097427
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCCC(C)n1ccc(Cn2ccc(C(O)C(C)C)c2)n1
InChIInChI=1S/C16H25N3O/c1-5-13(4)19-9-7-15(17-19)11-18-8-6-14(10-18)16(20)12(2)3/h6-10,12-13,16,20H,5,11H2,1-4H3
InChIKeyPHZOAXPJZNEQPZ-UHFFFAOYSA-N
XLogP3.39
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol with MolForge

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Related Compounds

1-[1-[(1-Butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81593877
1-[1-[(1,3-Diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81594217
1-[1-[(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81595325
1-[1-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81595447
1-[1-[(4-Chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81595448
1-[1-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81595449
1-[1-[(2,5-Dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81603531
1-[1-[(3-Ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81603591
1-[1-[(2-Ethyl-5-methylpyrazol-3-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81603601
1-[1-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81603651
2,2,2-Trifluoro-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrrol-3-yl]ethanol
CID 81603725
1-[1-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 81603948

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (CID 79097427) is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is CCC(C)n1ccc(Cn2ccc(C(O)C(C)C)c2)n1.
What is the InChIKey of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is PHZOAXPJZNEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-13(4)19-9-7-15(17-19)11-18-8-6-14(10-18)16(20)12(2)3/h6-10,12-13,16,20H,5,11H2,1-4H3.
What are the key properties of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 275.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 79097427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).