tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate

C19H18N4O3 — CID 168585602

IUPACtert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
SMILESCc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H18N4O3/c1-11-7-14(15(9-20)17(24)22-11)12-5-6-16-13(8-12)10-21-23(16)18(25)26-19(2,3)4/h5-8,10H,1-4H3,(H,22,24)
InChIKeyGFJHPTOAFLPDPY-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate

tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate (PubChem CID 168585602) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
PubChem CID168585602
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nametert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
SMILESCc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H18N4O3/c1-11-7-14(15(9-20)17(24)22-11)12-5-6-16-13(8-12)10-21-23(16)18(25)26-19(2,3)4/h5-8,10H,1-4H3,(H,22,24)
InChIKeyGFJHPTOAFLPDPY-UHFFFAOYSA-N
XLogP3.35
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate (CID 168585602) is tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate is Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate?
The InChIKey is GFJHPTOAFLPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11-7-14(15(9-20)17(24)22-11)12-5-6-16-13(8-12)10-21-23(16)18(25)26-19(2,3)4/h5-8,10H,1-4H3,(H,22,24).
What are the key properties of tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate?
tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 168585602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).