4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol

C13H25N3OS — CID 64806113

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1cc(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-5-7-14-13(3,10-17)6-8-18-12-9-11(2)15-16(12)4/h9,14,17H,5-8,10H2,1-4H3
InChIKeyWERAUNWWNLLJBY-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.96
Rot. Bonds8

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol (PubChem CID 64806113) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
PubChem CID64806113
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1cc(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-5-7-14-13(3,10-17)6-8-18-12-9-11(2)15-16(12)4/h9,14,17H,5-8,10H2,1-4H3
InChIKeyWERAUNWWNLLJBY-UHFFFAOYSA-N
XLogP1.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-ethyl-2-(methylamino)pentan-1-ol
CID 106810815
2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
CID 62403777
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-ethylpentan-1-ol
CID 106810814
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
CID 62579927
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanamide
CID 63921435
2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
CID 62403424
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-2-amine
CID 62579734
2-methyl-2-(propylamino)-4-propylsulfanylbutan-1-ol
CID 64818839
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-propylpropan-2-amine
CID 64634986

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol (CID 64806113) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCSc1cc(C)nn1C.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The InChIKey is WERAUNWWNLLJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-5-7-14-13(3,10-17)6-8-18-12-9-11(2)15-16(12)4/h9,14,17H,5-8,10H2,1-4H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol has a molecular weight of 271.43 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64806113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).