3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

C18H25N3O2S — CID 50971984

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1O
InChIInChI=1S/C18H25N3O2S/c1-11-7-9-24-18(11)14-6-8-21(10-16(14)22)17(23)5-4-15-12(2)13(3)19-20-15/h7,9,14,16,22H,4-6,8,10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyGCPFGTRPAXVSDK-GDBMZVCRSA-N
MW347.48 g/mol
LogP2.71
Rot. Bonds4

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 50971984) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
PubChem CID50971984
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1O
InChIInChI=1S/C18H25N3O2S/c1-11-7-9-24-18(11)14-6-8-21(10-16(14)22)17(23)5-4-15-12(2)13(3)19-20-15/h7,9,14,16,22H,4-6,8,10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyGCPFGTRPAXVSDK-GDBMZVCRSA-N
XLogP2.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (CID 50971984) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is Cc1ccsc1[C@@H]1CCN(C(=O)CCc2n[nH]c(C)c2C)C[C@H]1O.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is GCPFGTRPAXVSDK-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-11-7-9-24-18(11)14-6-8-21(10-16(14)22)17(23)5-4-15-12(2)13(3)19-20-15/h7,9,14,16,22H,4-6,8,10H2,1-3H3,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 347.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 50971984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).