methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate

C15H24N4O6 — CID 162731209

IUPACmethyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cnn1CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O6/c1-15(2,3)25-14(21)16-8-6-5-7-9-18-12(13(20)24-4)11(10-17-18)19(22)23/h10H,5-9H2,1-4H3,(H,16,21)
InChIKeyXAMJKOOXLBAMNC-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.27
Rot. Bonds8

About methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate

methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate (PubChem CID 162731209) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
PubChem CID162731209
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Namemethyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cnn1CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N4O6/c1-15(2,3)25-14(21)16-8-6-5-7-9-18-12(13(20)24-4)11(10-17-18)19(22)23/h10H,5-9H2,1-4H3,(H,16,21)
InChIKeyXAMJKOOXLBAMNC-UHFFFAOYSA-N
XLogP2.27
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
tert-butyl N-[3-(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)propyl]carbamate
CID 58465101
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
CID 171118409
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587
4-nitro-N,1-dipentylpyrazol-5-amine
CID 70391837
CID 154687839
CID 154687839
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
CID 170945592
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate (CID 162731209) is methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate is COC(=O)c1c([N+](=O)[O-])cnn1CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate?
The InChIKey is XAMJKOOXLBAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O6/c1-15(2,3)25-14(21)16-8-6-5-7-9-18-12(13(20)24-4)11(10-17-18)19(22)23/h10H,5-9H2,1-4H3,(H,16,21).
What are the key properties of methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate?
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 162731209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).