(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate

C24H32N4O4 — CID 11385151

IUPAC(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C24H32N4O4/c1-3-5-12-18(25-23(31)32-16-24(4-2)13-9-14-24)21(29)22(30)26-20-15-19(27-28-20)17-10-7-6-8-11-17/h6-8,10-11,15,18H,3-5,9,12-14,16H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t18-/m0/s1
InChIKeyQDKXYPOFFPDZGR-SFHVURJKSA-N
MW440.54 g/mol
LogP4.45
Rot. Bonds11

About (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate

(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 11385151) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
PubChem CID11385151
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C24H32N4O4/c1-3-5-12-18(25-23(31)32-16-24(4-2)13-9-14-24)21(29)22(30)26-20-15-19(27-28-20)17-10-7-6-8-11-17/h6-8,10-11,15,18H,3-5,9,12-14,16H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t18-/m0/s1
InChIKeyQDKXYPOFFPDZGR-SFHVURJKSA-N
XLogP4.45
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate
CID 5288259
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11189948
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(4-phenyl-1H-pyrazol-5-yl)amino]heptan-3-yl]carbamate
CID 11351230
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11487339
[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 71716783
(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 10027990
(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11190260
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11362698
(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11408098
(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11775397
[(1R,3S)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 168296883
methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 126785140

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (CID 11385151) is (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is QDKXYPOFFPDZGR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-3-5-12-18(25-23(31)32-16-24(4-2)13-9-14-24)21(29)22(30)26-20-15-19(27-28-20)17-10-7-6-8-11-17/h6-8,10-11,15,18H,3-5,9,12-14,16H2,1-2H3,(H,25,31)(H2,26,27,28,30)/t18-/m0/s1.
What are the key properties of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11385151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).