[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

C25H29N5O5 — CID 171853409

IUPAC[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1ncccc1Nc1cc([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn1C(C)(C)C
InChIInChI=1S/C25H29N5O5/c1-16-21(6-5-13-26-16)27-23-15-22(28-29(23)25(2,3)4)17-7-10-20(14-17)35-24(31)34-19-11-8-18(9-12-19)30(32)33/h5-6,8-9,11-13,15,17,20,27H,7,10,14H2,1-4H3/t17-,20+/m0/s1
InChIKeyQTGXPWSYQMXFBB-FXAWDEMLSA-N
MW479.54 g/mol
LogP5.85
Rot. Bonds6

About [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 171853409) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID171853409
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCc1ncccc1Nc1cc([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn1C(C)(C)C
InChIInChI=1S/C25H29N5O5/c1-16-21(6-5-13-26-16)27-23-15-22(28-29(23)25(2,3)4)17-7-10-20(14-17)35-24(31)34-19-11-8-18(9-12-19)30(32)33/h5-6,8-9,11-13,15,17,20,27H,7,10,14H2,1-4H3/t17-,20+/m0/s1
InChIKeyQTGXPWSYQMXFBB-FXAWDEMLSA-N
XLogP5.85
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623899
[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623274
[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623661
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171794623
[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853407
[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076231
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 154616464
[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076168
[4-[formamido-[(2-methylpropan-2-yl)oxy]methyl]-4-phenylcyclohexyl] (4-nitrophenyl) carbonate
CID 87591526
[(1R,3S)-3-[5-[[6-(4-aminobutoxymethyl)-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
CID 167231394

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 171853409) is [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is Cc1ncccc1Nc1cc([C@H]2CC[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2)nn1C(C)(C)C.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is QTGXPWSYQMXFBB-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-16-21(6-5-13-26-16)27-23-15-22(28-29(23)25(2,3)4)17-7-10-20(14-17)35-24(31)34-19-11-8-18(9-12-19)30(32)33/h5-6,8-9,11-13,15,17,20,27H,7,10,14H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 479.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 171853409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).