[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H26N4O6 — CID 176998688

IUPAC[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(NC(=O)COc3cccc(O)c3C=O)n[nH]2)C1
InChIInChI=1S/C21H26N4O6/c1-12(2)22-21(29)31-14-7-6-13(8-14)16-9-19(25-24-16)23-20(28)11-30-18-5-3-4-17(27)15(18)10-26/h3-5,9-10,12-14,27H,6-8,11H2,1-2H3,(H,22,29)(H2,23,24,25,28)
InChIKeyAWICGEVORPTUOD-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.72
Rot. Bonds8

About [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176998688) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID176998688
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(NC(=O)COc3cccc(O)c3C=O)n[nH]2)C1
InChIInChI=1S/C21H26N4O6/c1-12(2)22-21(29)31-14-7-6-13(8-14)16-9-19(25-24-16)23-20(28)11-30-18-5-3-4-17(27)15(18)10-26/h3-5,9-10,12-14,27H,6-8,11H2,1-2H3,(H,22,29)(H2,23,24,25,28)
InChIKeyAWICGEVORPTUOD-UHFFFAOYSA-N
XLogP2.72
TPSA142.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[[2-[3-hydroxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998693
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate
CID 176998005
[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176998591
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998441
[(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate
CID 176998265
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-propan-2-ylcarbamate
CID 176997790
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate
CID 176998276
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate
CID 176998396
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate
CID 176998760
[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 154616812
2,2-difluoropropanoic acid;1-ethyl-3-(2-formyl-3-hydroxyphenyl)pyrazole-5-carbaldehyde;[3-[3-(methylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176997983
ethane;2-(5-ethyl-1,3-thiazol-2-yl)-6-hydroxybenzaldehyde;[3-(3-formamido-1H-pyrazol-5-yl)cyclopentyl] N-propan-2-ylcarbamate;1,1,1-trifluoropropane
CID 176997973

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176998688) is [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CCC(c2cc(NC(=O)COc3cccc(O)c3C=O)n[nH]2)C1.
What is the InChIKey of [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is AWICGEVORPTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-12(2)22-21(29)31-14-7-6-13(8-14)16-9-19(25-24-16)23-20(28)11-30-18-5-3-4-17(27)15(18)10-26/h3-5,9-10,12-14,27H,6-8,11H2,1-2H3,(H,22,29)(H2,23,24,25,28).
What are the key properties of [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 430.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176998688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).