1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

C16H21N3OS — CID 56825093

IUPAC1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCc2cccs2)cn1
InChIInChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3
InChIKeyVZPAADGVVLTNBX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 56825093) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID56825093
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCc2cccs2)cn1
InChIInChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3
InChIKeyVZPAADGVVLTNBX-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 56825093) is 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cn1cc(C2CCCN2C(=O)CCCc2cccs2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is VZPAADGVVLTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 303.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 56825093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).