(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

C13H15N3OS — CID 51725650

IUPAC(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2c2ccsc2)cn1
InChIInChI=1S/C13H15N3OS/c1-15-8-11(7-14-15)13(17)16-5-2-3-12(16)10-4-6-18-9-10/h4,6-9,12H,2-3,5H2,1H3/t12-/m0/s1
InChIKeyHSFRSCYKPDXAAV-LBPRGKRZSA-N
MW261.35 g/mol
LogP2.46
Rot. Bonds2

About (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 51725650) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID51725650
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2c2ccsc2)cn1
InChIInChI=1S/C13H15N3OS/c1-15-8-11(7-14-15)13(17)16-5-2-3-12(16)10-4-6-18-9-10/h4,6-9,12H,2-3,5H2,1H3/t12-/m0/s1
InChIKeyHSFRSCYKPDXAAV-LBPRGKRZSA-N
XLogP2.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 51725650) is (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is Cn1cc(C(=O)N2CCC[C@H]2c2ccsc2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is HSFRSCYKPDXAAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-15-8-11(7-14-15)13(17)16-5-2-3-12(16)10-4-6-18-9-10/h4,6-9,12H,2-3,5H2,1H3/t12-/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
(1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 261.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 51725650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).