methyl 1-(3-cyanopropyl)indazole-3-carboxylate

C13H13N3O2 — CID 68892890

IUPACmethyl 1-(3-cyanopropyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCC#N)c2ccccc12
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-10-6-2-3-7-11(10)16(15-12)9-5-4-8-14/h2-3,6-7H,4-5,9H2,1H3
InChIKeyBJOYRGLFUNBFPT-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.13
Rot. Bonds4

About methyl 1-(3-cyanopropyl)indazole-3-carboxylate

methyl 1-(3-cyanopropyl)indazole-3-carboxylate (PubChem CID 68892890) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 1-(3-cyanopropyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyanopropyl)indazole-3-carboxylate
PubChem CID68892890
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 1-(3-cyanopropyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCC#N)c2ccccc12
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-10-6-2-3-7-11(10)16(15-12)9-5-4-8-14/h2-3,6-7H,4-5,9H2,1H3
InChIKeyBJOYRGLFUNBFPT-UHFFFAOYSA-N
XLogP2.13
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyanopropyl)indazole-3-carboxylate?
The IUPAC name of methyl 1-(3-cyanopropyl)indazole-3-carboxylate (CID 68892890) is methyl 1-(3-cyanopropyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-cyanopropyl)indazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-cyanopropyl)indazole-3-carboxylate is COC(=O)c1nn(CCCC#N)c2ccccc12.
What is the InChIKey of methyl 1-(3-cyanopropyl)indazole-3-carboxylate?
The InChIKey is BJOYRGLFUNBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-18-13(17)12-10-6-2-3-7-11(10)16(15-12)9-5-4-8-14/h2-3,6-7H,4-5,9H2,1H3.
What are the key properties of methyl 1-(3-cyanopropyl)indazole-3-carboxylate?
methyl 1-(3-cyanopropyl)indazole-3-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyanopropyl)indazole-3-carboxylate is sourced from PubChem (CID 68892890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).