[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

About [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176998591) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name	[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID	176998591
Molecular Formula	C23H30N4O5
Molecular Weight	442.52 g/mol
Exact Mass	442.22
IUPAC Name	[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILES	Cc1cc(O)c(C=O)c(CCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)c1
InChI	InChI=1S/C23H30N4O5/c1-13(2)24-23(31)32-17-6-4-16(10-17)19-11-21(27-26-19)25-22(30)7-5-15-8-14(3)9-20(29)18(15)12-28/h8-9,11-13,16-17,29H,4-7,10H2,1-3H3,(H,24,31)(H2,25,26,27,30)/t16-,17+/m0/s1
InChIKey	YOZZLLMFHOQMCG-DLBZAZTESA-N
XLogP	3.58
TPSA	133.41 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176998591) is [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is Cc1cc(O)c(C=O)c(CCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)c1.

What is the InChIKey of [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is YOZZLLMFHOQMCG-DLBZAZTESA-N. The full InChI is InChI=1S/C23H30N4O5/c1-13(2)24-23(31)32-17-6-4-16(10-17)19-11-21(27-26-19)25-22(30)7-5-15-8-14(3)9-20(29)18(15)12-28/h8-9,11-13,16-17,29H,4-7,10H2,1-3H3,(H,24,31)(H2,25,26,27,30)/t16-,17+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 442.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[3-(2-formyl-3-hydroxy-5-methylphenyl)propanoylamino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176998591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).