3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole

C19H21N3S — CID 45202806

IUPAC3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole
SMILESCc1ccsc1-c1cccc(-c2ccn(CC3CCNC3)n2)c1
InChIInChI=1S/C19H21N3S/c1-14-7-10-23-19(14)17-4-2-3-16(11-17)18-6-9-22(21-18)13-15-5-8-20-12-15/h2-4,6-7,9-11,15,20H,5,8,12-13H2,1H3
InChIKeyQXHZRKBANDRKMG-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.20
Rot. Bonds4

About 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole

3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole (PubChem CID 45202806) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole.

Molecular Properties

Compound Name3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole
PubChem CID45202806
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole
SMILESCc1ccsc1-c1cccc(-c2ccn(CC3CCNC3)n2)c1
InChIInChI=1S/C19H21N3S/c1-14-7-10-23-19(14)17-4-2-3-16(11-17)18-6-9-22(21-18)13-15-5-8-20-12-15/h2-4,6-7,9-11,15,20H,5,8,12-13H2,1H3
InChIKeyQXHZRKBANDRKMG-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole?
The IUPAC name of 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole (CID 45202806) is 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole.
What is the SMILES notation for 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole?
The canonical SMILES for 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole is Cc1ccsc1-c1cccc(-c2ccn(CC3CCNC3)n2)c1.
What is the InChIKey of 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole?
The InChIKey is QXHZRKBANDRKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14-7-10-23-19(14)17-4-2-3-16(11-17)18-6-9-22(21-18)13-15-5-8-20-12-15/h2-4,6-7,9-11,15,20H,5,8,12-13H2,1H3.
What are the key properties of 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole?
3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole has a molecular weight of 323.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole is sourced from PubChem (CID 45202806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).