[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate

C19H21N3O7 — CID 176998396

IUPAC[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate
SMILESCOc1cc(O)c(C=O)c(OCC(=O)Nc2cc(C3CCC(OC=O)C3)[nH]n2)c1
InChIInChI=1S/C19H21N3O7/c1-27-13-5-16(25)14(8-23)17(6-13)28-9-19(26)20-18-7-15(21-22-18)11-2-3-12(4-11)29-10-24/h5-8,10-12,25H,2-4,9H2,1H3,(H2,20,21,22,26)
InChIKeyPEKLGKJGAHBMQH-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.76
Rot. Bonds9

About [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate

[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate (PubChem CID 176998396) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate.

Molecular Properties

Compound Name[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate
PubChem CID176998396
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate
SMILESCOc1cc(O)c(C=O)c(OCC(=O)Nc2cc(C3CCC(OC=O)C3)[nH]n2)c1
InChIInChI=1S/C19H21N3O7/c1-27-13-5-16(25)14(8-23)17(6-13)28-9-19(26)20-18-7-15(21-22-18)11-2-3-12(4-11)29-10-24/h5-8,10-12,25H,2-4,9H2,1H3,(H2,20,21,22,26)
InChIKeyPEKLGKJGAHBMQH-UHFFFAOYSA-N
XLogP1.76
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998441
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate
CID 176998760
[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-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate
CID 176998005
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate
CID 177272212
[3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate
CID 176998689
[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176998688
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 176997993
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate
CID 176998276
[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 176998141
[(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-[3-hydroxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998693

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate?
The IUPAC name of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate (CID 176998396) is [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate.
What is the SMILES notation for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate?
The canonical SMILES for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate is COc1cc(O)c(C=O)c(OCC(=O)Nc2cc(C3CCC(OC=O)C3)[nH]n2)c1.
What is the InChIKey of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate?
The InChIKey is PEKLGKJGAHBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-27-13-5-16(25)14(8-23)17(6-13)28-9-19(26)20-18-7-15(21-22-18)11-2-3-12(4-11)29-10-24/h5-8,10-12,25H,2-4,9H2,1H3,(H2,20,21,22,26).
What are the key properties of [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate?
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate has a molecular weight of 403.39 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate is sourced from PubChem (CID 176998396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).