2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol

C13H25N3OS — CID 113374003

IUPAC2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol
SMILESCc1nn(C)c(SC(C)CO)c1CNCC(C)C
InChIInChI=1S/C13H25N3OS/c1-9(2)6-14-7-12-11(4)15-16(5)13(12)18-10(3)8-17/h9-10,14,17H,6-8H2,1-5H3
InChIKeySQLTXJADSYDDBQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.95
Rot. Bonds7

About 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol

2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol (PubChem CID 113374003) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol
PubChem CID113374003
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol
SMILESCc1nn(C)c(SC(C)CO)c1CNCC(C)C
InChIInChI=1S/C13H25N3OS/c1-9(2)6-14-7-12-11(4)15-16(5)13(12)18-10(3)8-17/h9-10,14,17H,6-8H2,1-5H3
InChIKeySQLTXJADSYDDBQ-UHFFFAOYSA-N
XLogP1.95
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol
CID 66104564
3-[1,3-dimethyl-4-(methylaminomethyl)pyrazol-5-yl]sulfanylbutan-1-ol
CID 66137324
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994
3-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137328
3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
3-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-2-ol
CID 111422037
3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 66092719
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
CID 107761889
N-[[1,3-dimethyl-5-(2-methylfuran-3-yl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 107783199
N-[[1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 55239461
N-(2-methoxyethyl)-N,1,3-trimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-amine
CID 63060790
N-[[1,3-dimethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]ethanamine
CID 63809837

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol?
The IUPAC name of 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol (CID 113374003) is 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol is Cc1nn(C)c(SC(C)CO)c1CNCC(C)C.
What is the InChIKey of 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol?
The InChIKey is SQLTXJADSYDDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-9(2)6-14-7-12-11(4)15-16(5)13(12)18-10(3)8-17/h9-10,14,17H,6-8H2,1-5H3.
What are the key properties of 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol?
2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol has a molecular weight of 271.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 113374003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).