5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C15H16N4O — CID 83920308

IUPAC5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc2c(c1N=C=O)CN(Cc1ccccc1)CC2
InChIInChI=1S/C15H16N4O/c1-18-15(16-11-20)13-10-19(8-7-14(13)17-18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyLQYBBAZTRKJBPT-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.95
Rot. Bonds3

About 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 83920308) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID83920308
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc2c(c1N=C=O)CN(Cc1ccccc1)CC2
InChIInChI=1S/C15H16N4O/c1-18-15(16-11-20)13-10-19(8-7-14(13)17-18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyLQYBBAZTRKJBPT-UHFFFAOYSA-N
XLogP1.95
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-isocyanato-3,4-dihydro-1H-2,7-naphthyridine
CID 83920247
6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
2-(6-benzyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl)ethanamine
CID 83870647
5-benzyl-N-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-amine
CID 83870694
5-benzyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 83850276
6-benzyl-2-chloro-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870418
6-benzyl-4-N,4-N-diethyl-2-N,2-N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 91800555
2-(5-benzyl-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl)ethanamine
CID 83870636
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-benzyl-10-chloro-8-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine
CID 121370928
6-benzyl-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 22335156

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 83920308) is 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc2c(c1N=C=O)CN(Cc1ccccc1)CC2.
What is the InChIKey of 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is LQYBBAZTRKJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-18-15(16-11-20)13-10-19(8-7-14(13)17-18)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 268.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-isocyanato-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 83920308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).