(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

C13H22ClN3O2 — CID 133125735

IUPAC(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C13H22ClN3O2/c1-3-11-10(13(14)16(2)15-11)6-17-5-4-9(8-18)12(19)7-17/h9,12,18-19H,3-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyVZLQKGDHJWHMOE-JOYOIKCWSA-N
MW287.79 g/mol
LogP0.81
Rot. Bonds4

About (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 133125735) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID133125735
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C13H22ClN3O2/c1-3-11-10(13(14)16(2)15-11)6-17-5-4-9(8-18)12(19)7-17/h9,12,18-19H,3-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyVZLQKGDHJWHMOE-JOYOIKCWSA-N
XLogP0.81
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 133125735) is (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is CCc1nn(C)c(Cl)c1CN1CC[C@@H](CO)[C@H](O)C1.
What is the InChIKey of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is VZLQKGDHJWHMOE-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-3-11-10(13(14)16(2)15-11)6-17-5-4-9(8-18)12(19)7-17/h9,12,18-19H,3-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 287.79 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 133125735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).