[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate

About [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate (PubChem CID 176998276) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate.

Molecular Properties

Compound Name	[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate
PubChem CID	176998276
Molecular Formula	C23H25N5O6
Molecular Weight	467.48 g/mol
Exact Mass	467.18
IUPAC Name	[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate
SMILES	Cc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C#N)CC4)C3)[nH]n2)c1
InChI	InChI=1S/C23H25N5O6/c1-13-6-18(30)16(10-29)19(7-13)33-11-21(31)25-20-9-17(27-28-20)14-2-3-15(8-14)34-22(32)26-23(12-24)4-5-23/h6-7,9-10,14-15,30H,2-5,8,11H2,1H3,(H,26,32)(H2,25,27,28,31)/t14-,15+/m0/s1
InChIKey	LSWBBLDQHCKTGW-LSDHHAIUSA-N
XLogP	2.67
TPSA	166.43 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate (CID 176998276) is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate is Cc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C#N)CC4)C3)[nH]n2)c1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate?

The InChIKey is LSWBBLDQHCKTGW-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-13-6-18(30)16(10-29)19(7-13)33-11-21(31)25-20-9-17(27-28-20)14-2-3-15(8-14)34-22(32)26-23(12-24)4-5-23/h6-7,9-10,14-15,30H,2-5,8,11H2,1H3,(H,26,32)(H2,25,27,28,31)/t14-,15+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate?

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate has a molecular weight of 467.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate is sourced from PubChem (CID 176998276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).