methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate

C12H9N3O2 — CID 159332572

IUPACmethyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
SMILES[C-]#[N+]c1cc(C(=O)OC)ccc1-c1cn[nH]c1
InChIInChI=1S/C12H9N3O2/c1-13-11-5-8(12(16)17-2)3-4-10(11)9-6-14-15-7-9/h3-7H,2H3,(H,14,15)
InChIKeyLHJBGAVBQAQDPR-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.41
Rot. Bonds2

About methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate

methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate (PubChem CID 159332572) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
PubChem CID159332572
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Namemethyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
SMILES[C-]#[N+]c1cc(C(=O)OC)ccc1-c1cn[nH]c1
InChIInChI=1S/C12H9N3O2/c1-13-11-5-8(12(16)17-2)3-4-10(11)9-6-14-15-7-9/h3-7H,2H3,(H,14,15)
InChIKeyLHJBGAVBQAQDPR-UHFFFAOYSA-N
XLogP2.41
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
CID 90376432
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
methyl 3-(furan-3-yl)-4-isocyanobenzoate
CID 135042957
methyl 4-isocyano-3-isoquinolin-4-ylbenzoate
CID 87342970
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 5-(iodomethyl)-4-(1H-pyrazol-4-yl)thiophene-2-carboxylate
CID 89044972

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate (CID 159332572) is methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate is [C-]#[N+]c1cc(C(=O)OC)ccc1-c1cn[nH]c1.
What is the InChIKey of methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate?
The InChIKey is LHJBGAVBQAQDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-13-11-5-8(12(16)17-2)3-4-10(11)9-6-14-15-7-9/h3-7H,2H3,(H,14,15).
What are the key properties of methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate?
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate has a molecular weight of 227.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 159332572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).