2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

C20H22N4O2S — CID 99742178

IUPAC2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C20H22N4O2S/c1-2-26-17-7-4-3-6-15(17)20(25)21-14-9-10-24(13-14)19-12-16(22-23-19)18-8-5-11-27-18/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyGOJYOCPXBRYXDM-AWEZNQCLSA-N
MW382.49 g/mol
LogP3.55
Rot. Bonds6

About 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 99742178) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID99742178
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C20H22N4O2S/c1-2-26-17-7-4-3-6-15(17)20(25)21-14-9-10-24(13-14)19-12-16(22-23-19)18-8-5-11-27-18/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyGOJYOCPXBRYXDM-AWEZNQCLSA-N
XLogP3.55
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 99742178) is 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is CCOc1ccccc1C(=O)N[C@H]1CCN(c2cc(-c3cccs3)[nH]n2)C1.
What is the InChIKey of 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is GOJYOCPXBRYXDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-26-17-7-4-3-6-15(17)20(25)21-14-9-10-24(13-14)19-12-16(22-23-19)18-8-5-11-27-18/h3-8,11-12,14H,2,9-10,13H2,1H3,(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 382.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99742178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).