1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

C16H31N3O — CID 66001476

IUPAC1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCCc1cc(CC(C)(O)CCNCC(C)C)n(CC)n1
InChIInChI=1S/C16H31N3O/c1-6-14-10-15(19(7-2)18-14)11-16(5,20)8-9-17-12-13(3)4/h10,13,17,20H,6-9,11-12H2,1-5H3
InChIKeyCTTVRZRXOFTQIC-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.39
Rot. Bonds9

About 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol

1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (PubChem CID 66001476) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
PubChem CID66001476
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
SMILESCCc1cc(CC(C)(O)CCNCC(C)C)n(CC)n1
InChIInChI=1S/C16H31N3O/c1-6-14-10-15(19(7-2)18-14)11-16(5,20)8-9-17-12-13(3)4/h10,13,17,20H,6-9,11-12H2,1-5H3
InChIKeyCTTVRZRXOFTQIC-UHFFFAOYSA-N
XLogP2.39
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol (CID 66001476) is 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is CCc1cc(CC(C)(O)CCNCC(C)C)n(CC)n1.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
The InChIKey is CTTVRZRXOFTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-6-14-10-15(19(7-2)18-14)11-16(5,20)8-9-17-12-13(3)4/h10,13,17,20H,6-9,11-12H2,1-5H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol?
1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol has a molecular weight of 281.44 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)-2-methyl-4-(2-methylpropylamino)butan-2-ol is sourced from PubChem (CID 66001476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).