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

C14H27N3OS — CID 66104564

IUPAC3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol
SMILESCc1nn(C)c(SCC(C)CO)c1CNCC(C)C
InChIInChI=1S/C14H27N3OS/c1-10(2)6-15-7-13-12(4)16-17(5)14(13)19-9-11(3)8-18/h10-11,15,18H,6-9H2,1-5H3
InChIKeyDDGSZOUICIGFOK-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.19
Rot. Bonds8

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

3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66104564) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol
PubChem CID66104564
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol
SMILESCc1nn(C)c(SCC(C)CO)c1CNCC(C)C
InChIInChI=1S/C14H27N3OS/c1-10(2)6-15-7-13-12(4)16-17(5)14(13)19-9-11(3)8-18/h10-11,15,18H,6-9H2,1-5H3
InChIKeyDDGSZOUICIGFOK-UHFFFAOYSA-N
XLogP2.19
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol (CID 66104564) is 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol is Cc1nn(C)c(SCC(C)CO)c1CNCC(C)C.
What is the InChIKey of 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is DDGSZOUICIGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-10(2)6-15-7-13-12(4)16-17(5)14(13)19-9-11(3)8-18/h10-11,15,18H,6-9H2,1-5H3.
What are the key properties of 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol?
3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 285.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66104564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).