(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate

C23H22N4O7 — CID 176898696

IUPAC(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
SMILESO=C(Nc1cc([C@@H]2CC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1)OCc1ccccc1
InChIInChI=1S/C23H22N4O7/c28-22(32-14-15-4-2-1-3-5-15)24-21-13-20(25-26-21)16-6-9-19(12-16)34-23(29)33-18-10-7-17(8-11-18)27(30)31/h1-5,7-8,10-11,13,16,19H,6,9,12,14H2,(H2,24,25,26,28)/t16-,19+/m1/s1
InChIKeyPCBLUDLZHRFKSP-APWZRJJASA-N
MW466.45 g/mol
LogP4.92
Rot. Bonds7

About (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate

(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate (PubChem CID 176898696) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
PubChem CID176898696
Molecular FormulaC23H22N4O7
Molecular Weight466.45 g/mol
Exact Mass466.15
IUPAC Name(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
SMILESO=C(Nc1cc([C@@H]2CC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1)OCc1ccccc1
InChIInChI=1S/C23H22N4O7/c28-22(32-14-15-4-2-1-3-5-15)24-21-13-20(25-26-21)16-6-9-19(12-16)34-23(29)33-18-10-7-17(8-11-18)27(30)31/h1-5,7-8,10-11,13,16,19H,6,9,12,14H2,(H2,24,25,26,28)/t16-,19+/m1/s1
InChIKeyPCBLUDLZHRFKSP-APWZRJJASA-N
XLogP4.92
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
CID 154616677
benzyl 3-(4-nitrophenoxy)carbonyloxycyclohexane-1-carboxylate
CID 178033060
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560
[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853409
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853407
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate?
The IUPAC name of (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate (CID 176898696) is (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate?
The canonical SMILES for (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate is O=C(Nc1cc([C@@H]2CC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)[nH]n1)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate?
The InChIKey is PCBLUDLZHRFKSP-APWZRJJASA-N. The full InChI is InChI=1S/C23H22N4O7/c28-22(32-14-15-4-2-1-3-5-15)24-21-13-20(25-26-21)16-6-9-19(12-16)34-23(29)33-18-10-7-17(8-11-18)27(30)31/h1-5,7-8,10-11,13,16,19H,6,9,12,14H2,(H2,24,25,26,28)/t16-,19+/m1/s1.
What are the key properties of (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate?
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate has a molecular weight of 466.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate is sourced from PubChem (CID 176898696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).