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

C22H26N4O3S — CID 91904916

IUPAC3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C22H26N4O3S/c1-3-28-18-8-7-15(12-19(18)29-4-2)22(27)23-16-9-10-26(14-16)21-13-17(24-25-21)20-6-5-11-30-20/h5-8,11-13,16H,3-4,9-10,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyVRQLTJZRBUUDRB-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.94
Rot. Bonds8

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

3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 91904916) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID91904916
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESCCOc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C22H26N4O3S/c1-3-28-18-8-7-15(12-19(18)29-4-2)22(27)23-16-9-10-26(14-16)21-13-17(24-25-21)20-6-5-11-30-20/h5-8,11-13,16H,3-4,9-10,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyVRQLTJZRBUUDRB-UHFFFAOYSA-N
XLogP3.94
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99742178
4-ethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528390
3,4,5-trimethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91888122
4-fluoro-N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741667
3-methyl-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741702
4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741662
6-methoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 91888166
5-methyl-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 91914597
2-(4-fluorophenyl)-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]acetamide
CID 99741748
5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide
CID 91888124
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91904890
2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
CID 99741584

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 91904916) is 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is CCOc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)C2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is VRQLTJZRBUUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-28-18-8-7-15(12-19(18)29-4-2)22(27)23-16-9-10-26(14-16)21-13-17(24-25-21)20-6-5-11-30-20/h5-8,11-13,16H,3-4,9-10,14H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 426.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91904916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).