(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one

C17H21N5O — CID 41286049

IUPAC(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
SMILESC=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](C)C2
InChIInChI=1S/C17H21N5O/c1-5-6-18-16-15-13(7-10(2)8-14(15)23)22(21-16)17-19-11(3)9-12(4)20-17/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)/t10-/m1/s1
InChIKeyQITDYENVKRWUSX-SNVBAGLBSA-N
MW311.39 g/mol
LogP2.64
Rot. Bonds4

About (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one

(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 41286049) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
PubChem CID41286049
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
SMILESC=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](C)C2
InChIInChI=1S/C17H21N5O/c1-5-6-18-16-15-13(7-10(2)8-14(15)23)22(21-16)17-19-11(3)9-12(4)20-17/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)/t10-/m1/s1
InChIKeyQITDYENVKRWUSX-SNVBAGLBSA-N
XLogP2.64
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one (CID 41286049) is (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one is C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](C)C2.
What is the InChIKey of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is QITDYENVKRWUSX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21N5O/c1-5-6-18-16-15-13(7-10(2)8-14(15)23)22(21-16)17-19-11(3)9-12(4)20-17/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)/t10-/m1/s1.
What are the key properties of (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
(6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 311.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 41286049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).