3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole

C12H14ClN3S — CID 170977871

IUPAC3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
SMILESClc1ccc(-c2ccn(C[C@@H]3CCCN3)n2)s1
InChIInChI=1S/C12H14ClN3S/c13-12-4-3-11(17-12)10-5-7-16(15-10)8-9-2-1-6-14-9/h3-5,7,9,14H,1-2,6,8H2/t9-/m0/s1
InChIKeySZOQFASQVGWLOX-VIFPVBQESA-N
MW267.78 g/mol
LogP3.02
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole

3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 170977871) has the molecular formula C12H14ClN3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
PubChem CID170977871
Molecular FormulaC12H14ClN3S
Molecular Weight267.78 g/mol
Exact Mass267.06
IUPAC Name3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
SMILESClc1ccc(-c2ccn(C[C@@H]3CCCN3)n2)s1
InChIInChI=1S/C12H14ClN3S/c13-12-4-3-11(17-12)10-5-7-16(15-10)8-9-2-1-6-14-9/h3-5,7,9,14H,1-2,6,8H2/t9-/m0/s1
InChIKeySZOQFASQVGWLOX-VIFPVBQESA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole (CID 170977871) is 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole is Clc1ccc(-c2ccn(C[C@@H]3CCCN3)n2)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is SZOQFASQVGWLOX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3S/c13-12-4-3-11(17-12)10-5-7-16(15-10)8-9-2-1-6-14-9/h3-5,7,9,14H,1-2,6,8H2/t9-/m0/s1.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?
3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 267.78 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 170977871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).