1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

About 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 140742533) has the molecular formula C24H26N8OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name	1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID	140742533
Molecular Formula	C24H26N8OS
Molecular Weight	474.59 g/mol
Exact Mass	474.20
IUPAC Name	1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES	[C-]#[N+][C@H]1CCCC[C@@H]1n1nc(Nc2cc(CSC)cc(Cn3ccnn3)c2)c2c(=O)[nH]ccc21
InChI	InChI=1S/C24H26N8OS/c1-25-19-5-3-4-6-20(19)32-21-7-8-26-24(33)22(21)23(29-32)28-18-12-16(11-17(13-18)15-34-2)14-31-10-9-27-30-31/h7-13,19-20H,3-6,14-15H2,2H3,(H,26,33)(H,28,29)/t19-,20-/m0/s1
InChIKey	DSCGBDSYZPGNLE-PMACEKPBSA-N
XLogP	4.37
TPSA	97.78 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 140742533) is 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is [C-]#[N+][C@H]1CCCC[C@@H]1n1nc(Nc2cc(CSC)cc(Cn3ccnn3)c2)c2c(=O)[nH]ccc21.

What is the InChIKey of 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is DSCGBDSYZPGNLE-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26N8OS/c1-25-19-5-3-4-6-20(19)32-21-7-8-26-24(33)22(21)23(29-32)28-18-12-16(11-17(13-18)15-34-2)14-31-10-9-27-30-31/h7-13,19-20H,3-6,14-15H2,2H3,(H,26,33)(H,28,29)/t19-,20-/m0/s1.

What are the key properties of 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 474.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 140742533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).