[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium

C24H39N4O2S+ — CID 143951948

IUPAC[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium
SMILESCc1c(N[S+](O)c2ccc(CCCOC3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H39N4O2S/c1-18(2)17-23-24(19(3)28(5)25-23)26-31(29)22-10-8-20(9-11-22)7-6-16-30-21-12-14-27(4)15-13-21/h8-11,18,21,26,29H,6-7,12-17H2,1-5H3/q+1
InChIKeyJPTDAJNFXPKVER-UHFFFAOYSA-N
MW447.67 g/mol
LogP4.45
Rot. Bonds10

About [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium

[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium (PubChem CID 143951948) has the molecular formula C24H39N4O2S+ and a molecular weight of 447.67 g/mol. Its IUPAC name is [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium.

Molecular Properties

Compound Name[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium
PubChem CID143951948
Molecular FormulaC24H39N4O2S+
Molecular Weight447.67 g/mol
Exact Mass447.28
IUPAC Name[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium
SMILESCc1c(N[S+](O)c2ccc(CCCOC3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H39N4O2S/c1-18(2)17-23-24(19(3)28(5)25-23)26-31(29)22-10-8-20(9-11-22)7-6-16-30-21-12-14-27(4)15-13-21/h8-11,18,21,26,29H,6-7,12-17H2,1-5H3/q+1
InChIKeyJPTDAJNFXPKVER-UHFFFAOYSA-N
XLogP4.45
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium?
The IUPAC name of [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium (CID 143951948) is [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium.
What is the SMILES notation for [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium?
The canonical SMILES for [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium is Cc1c(N[S+](O)c2ccc(CCCOC3CCN(C)CC3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium?
The InChIKey is JPTDAJNFXPKVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N4O2S/c1-18(2)17-23-24(19(3)28(5)25-23)26-31(29)22-10-8-20(9-11-22)7-6-16-30-21-12-14-27(4)15-13-21/h8-11,18,21,26,29H,6-7,12-17H2,1-5H3/q+1.
What are the key properties of [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium?
[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium has a molecular weight of 447.67 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium is sourced from PubChem (CID 143951948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).