1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C18H25N3OS — CID 95603055

IUPAC1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)CCCc2cccs2)c1
InChIInChI=1S/C18H25N3OS/c1-15-12-19-20(13-15)14-16-6-2-3-10-21(16)18(22)9-4-7-17-8-5-11-23-17/h5,8,11-13,16H,2-4,6-7,9-10,14H2,1H3/t16-/m1/s1
InChIKeyMNIGEXSBFPIQAA-MRXNPFEDSA-N
MW331.48 g/mol
LogP3.66
Rot. Bonds6

About 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 95603055) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID95603055
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)CCCc2cccs2)c1
InChIInChI=1S/C18H25N3OS/c1-15-12-19-20(13-15)14-16-6-2-3-10-21(16)18(22)9-4-7-17-8-5-11-23-17/h5,8,11-13,16H,2-4,6-7,9-10,14H2,1H3/t16-/m1/s1
InChIKeyMNIGEXSBFPIQAA-MRXNPFEDSA-N
XLogP3.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 95603055) is 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1cnn(C[C@H]2CCCCN2C(=O)CCCc2cccs2)c1.
What is the InChIKey of 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is MNIGEXSBFPIQAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-15-12-19-20(13-15)14-16-6-2-3-10-21(16)18(22)9-4-7-17-8-5-11-23-17/h5,8,11-13,16H,2-4,6-7,9-10,14H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 95603055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).