3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one

C24H25N5O3 — CID 135309328

IUPAC3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc2nnn(C3COCC[C@@H]3O)c(=O)c2cc1Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H25N5O3/c1-15-11-21-19(24(31)29(27-25-21)22-14-32-10-8-23(22)30)13-18(15)12-16-3-5-17(6-4-16)20-7-9-28(2)26-20/h3-7,9,11,13,22-23,30H,8,10,12,14H2,1-2H3/t22?,23-/m0/s1
InChIKeyJKDLUDGWMGBTEL-WCSIJFPASA-N
MW431.50 g/mol
LogP2.41
Rot. Bonds4

About 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one

3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 135309328) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID135309328
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc2nnn(C3COCC[C@@H]3O)c(=O)c2cc1Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C24H25N5O3/c1-15-11-21-19(24(31)29(27-25-21)22-14-32-10-8-23(22)30)13-18(15)12-16-3-5-17(6-4-16)20-7-9-28(2)26-20/h3-7,9,11,13,22-23,30H,8,10,12,14H2,1-2H3/t22?,23-/m0/s1
InChIKeyJKDLUDGWMGBTEL-WCSIJFPASA-N
XLogP2.41
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 129017443
3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 170241497
4,5-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 118468205
N-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
3-[(3R,4S)-3-aminooxan-4-yl]-8-chloro-7-methyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 170241500
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(1-methylpyrazol-4-yl)-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 147196532
8-chloro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 159786853
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide
CID 147405286
3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one
CID 130407395

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one (CID 135309328) is 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one is Cc1cc2nnn(C3COCC[C@@H]3O)c(=O)c2cc1Cc1ccc(-c2ccn(C)n2)cc1.
What is the InChIKey of 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JKDLUDGWMGBTEL-WCSIJFPASA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-11-21-19(24(31)29(27-25-21)22-14-32-10-8-23(22)30)13-18(15)12-16-3-5-17(6-4-16)20-7-9-28(2)26-20/h3-7,9,11,13,22-23,30H,8,10,12,14H2,1-2H3/t22?,23-/m0/s1.
What are the key properties of 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 431.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-hydroxyoxan-3-yl]-7-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 135309328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).