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

C25H34N4O4 — CID 11775397

IUPAC(1-ethylcyclopentyl)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)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C25H34N4O4/c1-3-5-13-19(26-24(32)33-17-25(4-2)14-9-10-15-25)22(30)23(31)27-21-16-20(28-29-21)18-11-7-6-8-12-18/h6-8,11-12,16,19H,3-5,9-10,13-15,17H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t19-/m0/s1
InChIKeyOCDJTTHHOWHLLD-IBGZPJMESA-N
MW454.57 g/mol
LogP4.84
Rot. Bonds11

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

(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 11775397) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
PubChem CID11775397
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(1-ethylcyclopentyl)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)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C25H34N4O4/c1-3-5-13-19(26-24(32)33-17-25(4-2)14-9-10-15-25)22(30)23(31)27-21-16-20(28-29-21)18-11-7-6-8-12-18/h6-8,11-12,16,19H,3-5,9-10,13-15,17H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t19-/m0/s1
InChIKeyOCDJTTHHOWHLLD-IBGZPJMESA-N
XLogP4.84
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.84
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-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11385151
(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11408098
[(1R,3S)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 168296883
[(1R,3S)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168272356
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168291741

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate (CID 11775397) is (1-ethylcyclopentyl)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-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclopentyl)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)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is OCDJTTHHOWHLLD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N4O4/c1-3-5-13-19(26-24(32)33-17-25(4-2)14-9-10-15-25)22(30)23(31)27-21-16-20(28-29-21)18-11-7-6-8-12-18/h6-8,11-12,16,19H,3-5,9-10,13-15,17H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t19-/m0/s1.
What are the key properties of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate?
(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11775397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).