2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide

C25H29FN4O3 — CID 99741584

IUPAC2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
SMILESCCOc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C25H29FN4O3/c1-3-32-22-10-5-17(13-23(22)33-4-2)14-25(31)27-20-11-12-30(16-20)24-15-21(28-29-24)18-6-8-19(26)9-7-18/h5-10,13,15,20H,3-4,11-12,14,16H2,1-2H3,(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyUFNKUHUMPIBGIA-FQEVSTJZSA-N
MW452.53 g/mol
LogP3.95
Rot. Bonds9

About 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide

2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide (PubChem CID 99741584) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
PubChem CID99741584
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
SMILESCCOc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC
InChIInChI=1S/C25H29FN4O3/c1-3-32-22-10-5-17(13-23(22)33-4-2)14-25(31)27-20-11-12-30(16-20)24-15-21(28-29-24)18-6-8-19(26)9-7-18/h5-10,13,15,20H,3-4,11-12,14,16H2,1-2H3,(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyUFNKUHUMPIBGIA-FQEVSTJZSA-N
XLogP3.95
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-diethoxyphenyl)-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]acetamide
CID 75528321
2-(4-ethoxyphenyl)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]acetamide
CID 75528428
2-(3-fluorophenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide
CID 99741612
2-(4-fluorophenyl)-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]acetamide
CID 99756596
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91904890
2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528472
4-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
CID 91887879
3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
CID 99741627
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-phenylacetamide
CID 99741278
2-(4-fluorophenyl)-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]acetamide
CID 99741748
N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,4-dimethoxybenzamide
CID 99741021
3,4-diethoxy-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91904916

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide (CID 99741584) is 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide is CCOc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is UFNKUHUMPIBGIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-32-22-10-5-17(13-23(22)33-4-2)14-25(31)27-20-11-12-30(16-20)24-15-21(28-29-24)18-6-8-19(26)9-7-18/h5-10,13,15,20H,3-4,11-12,14,16H2,1-2H3,(H,27,31)(H,28,29)/t20-/m0/s1.
What are the key properties of 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide?
2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 99741584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).