[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol

C16H28ClN3O2 — CID 97131745

IUPAC[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
SMILESCCc1nn(C)c(Cl)c1CN1CCC[C@](CO)(CCOC)C1
InChIInChI=1S/C16H28ClN3O2/c1-4-14-13(15(17)19(2)18-14)10-20-8-5-6-16(11-20,12-21)7-9-22-3/h21H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZLKBJGKJZYSGEW-INIZCTEOSA-N
MW329.87 g/mol
LogP2.25
Rot. Bonds7

About [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol

[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol (PubChem CID 97131745) has the molecular formula C16H28ClN3O2 and a molecular weight of 329.87 g/mol. Its IUPAC name is [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
PubChem CID97131745
Molecular FormulaC16H28ClN3O2
Molecular Weight329.87 g/mol
Exact Mass329.19
IUPAC Name[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
SMILESCCc1nn(C)c(Cl)c1CN1CCC[C@](CO)(CCOC)C1
InChIInChI=1S/C16H28ClN3O2/c1-4-14-13(15(17)19(2)18-14)10-20-8-5-6-16(11-20,12-21)7-9-22-3/h21H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZLKBJGKJZYSGEW-INIZCTEOSA-N
XLogP2.25
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol (CID 97131745) is [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol is CCc1nn(C)c(Cl)c1CN1CCC[C@](CO)(CCOC)C1.
What is the InChIKey of [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol?
The InChIKey is ZLKBJGKJZYSGEW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28ClN3O2/c1-4-14-13(15(17)19(2)18-14)10-20-8-5-6-16(11-20,12-21)7-9-22-3/h21H,4-12H2,1-3H3/t16-/m0/s1.
What are the key properties of [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol?
[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol has a molecular weight of 329.87 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97131745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).