3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

C21H24N4O4S — CID 91888122

IUPAC3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-27-16-9-13(10-17(28-2)20(16)29-3)21(26)22-14-6-7-25(12-14)19-11-15(23-24-19)18-5-4-8-30-18/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyQIXXGUNSIOWRIP-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.17
Rot. Bonds7

About 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 91888122) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID91888122
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-27-16-9-13(10-17(28-2)20(16)29-3)21(26)22-14-6-7-25(12-14)19-11-15(23-24-19)18-5-4-8-30-18/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyQIXXGUNSIOWRIP-UHFFFAOYSA-N
XLogP3.17
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 91888122) is 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is COc1cc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is QIXXGUNSIOWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-27-16-9-13(10-17(28-2)20(16)29-3)21(26)22-14-6-7-25(12-14)19-11-15(23-24-19)18-5-4-8-30-18/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).