(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C18H25N3OS — CID 50965664

IUPAC(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cnn(C)c2C2CC2)C[C@H]1O
InChIInChI=1S/C18H25N3OS/c1-12-6-8-23-18(12)15-5-7-21(11-16(15)22)10-14-9-19-20(2)17(14)13-3-4-13/h6,8-9,13,15-16,22H,3-5,7,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyGVIHJCKVOJXURW-HZPDHXFCSA-N
MW331.49 g/mol
LogP3.02
Rot. Bonds4

About (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 50965664) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID50965664
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cnn(C)c2C2CC2)C[C@H]1O
InChIInChI=1S/C18H25N3OS/c1-12-6-8-23-18(12)15-5-7-21(11-16(15)22)10-14-9-19-20(2)17(14)13-3-4-13/h6,8-9,13,15-16,22H,3-5,7,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyGVIHJCKVOJXURW-HZPDHXFCSA-N
XLogP3.02
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 50965664) is (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cnn(C)c2C2CC2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is GVIHJCKVOJXURW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-6-8-23-18(12)15-5-7-21(11-16(15)22)10-14-9-19-20(2)17(14)13-3-4-13/h6,8-9,13,15-16,22H,3-5,7,10-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 331.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 50965664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).