tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate

C15H15N5O4 — CID 163228217

IUPACtert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])[nH]n2)nc2ccccc21
InChIInChI=1S/C15H15N5O4/c1-15(2,3)24-14(21)19-11-7-5-4-6-9(11)16-13(19)10-8-12(18-17-10)20(22)23/h4-8H,1-3H3,(H,17,18)
InChIKeyDBSISCZQUNBMQF-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate

tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate (PubChem CID 163228217) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate
PubChem CID163228217
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Nametert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])[nH]n2)nc2ccccc21
InChIInChI=1S/C15H15N5O4/c1-15(2,3)24-14(21)19-11-7-5-4-6-9(11)16-13(19)10-8-12(18-17-10)20(22)23/h4-8H,1-3H3,(H,17,18)
InChIKeyDBSISCZQUNBMQF-UHFFFAOYSA-N
XLogP3.12
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
CID 90031467
tert-butyl 2-(2-methoxy-2-oxoethyl)benzimidazole-1-carboxylate
CID 129052197
tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
CID 22181895
tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate
CID 139827237
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
CID 54543014
2-methylbutan-2-yl 2-methylbenzimidazole-1-carboxylate
CID 67187186
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
CID 22594330
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate
CID 122396181
tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
CID 82038432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate (CID 163228217) is tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc([N+](=O)[O-])[nH]n2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate?
The InChIKey is DBSISCZQUNBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-15(2,3)24-14(21)19-11-7-5-4-6-9(11)16-13(19)10-8-12(18-17-10)20(22)23/h4-8H,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate?
tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 163228217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).