4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole

C12H11N3O — CID 117303985

IUPAC4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
SMILESCc1[nH]nc2cccc(C3(N=C=O)CC3)c12
InChIInChI=1S/C12H11N3O/c1-8-11-9(12(5-6-12)13-7-16)3-2-4-10(11)15-14-8/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyIPQNAJKQTOXVEQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.20
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole

4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole (PubChem CID 117303985) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
PubChem CID117303985
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
SMILESCc1[nH]nc2cccc(C3(N=C=O)CC3)c12
InChIInChI=1S/C12H11N3O/c1-8-11-9(12(5-6-12)13-7-16)3-2-4-10(11)15-14-8/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyIPQNAJKQTOXVEQ-UHFFFAOYSA-N
XLogP2.20
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
CID 117332709
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
CID 117326958
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
CID 117323178
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
CID 117470233

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole (CID 117303985) is 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole is Cc1[nH]nc2cccc(C3(N=C=O)CC3)c12.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole?
The InChIKey is IPQNAJKQTOXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-11-9(12(5-6-12)13-7-16)3-2-4-10(11)15-14-8/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole?
4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole has a molecular weight of 213.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole is sourced from PubChem (CID 117303985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).