2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol

C15H21N3O — CID 115897847

IUPAC2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
SMILESCC(CO)C(C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N3O/c1-12(11-19)13(2)16-10-14-8-9-18(17-14)15-6-4-3-5-7-15/h3-9,12-13,16,19H,10-11H2,1-2H3
InChIKeyYQGOWKUTNLCILQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.98
Rot. Bonds6

About 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol

2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol (PubChem CID 115897847) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
PubChem CID115897847
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
SMILESCC(CO)C(C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N3O/c1-12(11-19)13(2)16-10-14-8-9-18(17-14)15-6-4-3-5-7-15/h3-9,12-13,16,19H,10-11H2,1-2H3
InChIKeyYQGOWKUTNLCILQ-UHFFFAOYSA-N
XLogP1.98
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol?
The IUPAC name of 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol (CID 115897847) is 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol?
The canonical SMILES for 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol is CC(CO)C(C)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol?
The InChIKey is YQGOWKUTNLCILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(11-19)13(2)16-10-14-8-9-18(17-14)15-6-4-3-5-7-15/h3-9,12-13,16,19H,10-11H2,1-2H3.
What are the key properties of 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol?
2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol has a molecular weight of 259.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 115897847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).