methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate

C13H12N4O2 — CID 58930575

IUPACmethyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate
SMILES[C-]#[N+]c1cn(Cc2ccc(C(=O)OC)cc2)nc1N
InChIInChI=1S/C13H12N4O2/c1-15-11-8-17(16-12(11)14)7-9-3-5-10(6-4-9)13(18)19-2/h3-6,8H,7H2,2H3,(H2,14,16)
InChIKeyIBLKQEBHCCTIGC-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate

methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate (PubChem CID 58930575) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate
PubChem CID58930575
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Namemethyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate
SMILES[C-]#[N+]c1cn(Cc2ccc(C(=O)OC)cc2)nc1N
InChIInChI=1S/C13H12N4O2/c1-15-11-8-17(16-12(11)14)7-9-3-5-10(6-4-9)13(18)19-2/h3-6,8H,7H2,2H3,(H2,14,16)
InChIKeyIBLKQEBHCCTIGC-UHFFFAOYSA-N
XLogP1.85
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
CID 64778175
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate
CID 82692563
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate (CID 58930575) is methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate is [C-]#[N+]c1cn(Cc2ccc(C(=O)OC)cc2)nc1N.
What is the InChIKey of methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate?
The InChIKey is IBLKQEBHCCTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-15-11-8-17(16-12(11)14)7-9-3-5-10(6-4-9)13(18)19-2/h3-6,8H,7H2,2H3,(H2,14,16).
What are the key properties of methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate?
methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate has a molecular weight of 256.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 58930575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).