amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate

C21H29N5O2 — CID 89062156

IUPACamino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(/N=C(/ON)c1nn(C)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C
InChIInChI=1S/C21H29N5O2/c1-7-14-10-16(12(2)23-19(14)27)13(3)24-20(28-22)18-15-8-9-21(4,5)11-17(15)26(6)25-18/h10H,3,7-9,11,22H2,1-2,4-6H3,(H,23,27)/b24-20+
InChIKeyKMNBKURUPIMFLE-HIXSDJFHSA-N
MW383.50 g/mol
LogP2.80
Rot. Bonds4

About amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate

amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate (PubChem CID 89062156) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate.

Molecular Properties

Compound Nameamino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate
PubChem CID89062156
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameamino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(/N=C(/ON)c1nn(C)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C
InChIInChI=1S/C21H29N5O2/c1-7-14-10-16(12(2)23-19(14)27)13(3)24-20(28-22)18-15-8-9-21(4,5)11-17(15)26(6)25-18/h10H,3,7-9,11,22H2,1-2,4-6H3,(H,23,27)/b24-20+
InChIKeyKMNBKURUPIMFLE-HIXSDJFHSA-N
XLogP2.80
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The IUPAC name of amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate (CID 89062156) is amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate.
What is the SMILES notation for amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The canonical SMILES for amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate is C=C(/N=C(/ON)c1nn(C)c2c1CCC(C)(C)C2)c1cc(CC)c(=O)[nH]c1C.
What is the InChIKey of amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The InChIKey is KMNBKURUPIMFLE-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-7-14-10-16(12(2)23-19(14)27)13(3)24-20(28-22)18-15-8-9-21(4,5)11-17(15)26(6)25-18/h10H,3,7-9,11,22H2,1-2,4-6H3,(H,23,27)/b24-20+.
What are the key properties of amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate has a molecular weight of 383.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[1-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)ethenyl]-1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboximidate is sourced from PubChem (CID 89062156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).