(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H17N5O3 — CID 2126247

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1
InChIInChI=1S/C20H17N5O3/c1-13-11-14(2)25(22-13)16-9-7-15(8-10-16)20(27)28-12-24-19(26)17-5-3-4-6-18(17)21-23-24/h3-11H,12H2,1-2H3
InChIKeyRKIDQOJXEHEKOH-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.41
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2126247) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2126247
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1
InChIInChI=1S/C20H17N5O3/c1-13-11-14(2)25(22-13)16-9-7-15(8-10-16)20(27)28-12-24-19(26)17-5-3-4-6-18(17)21-23-24/h3-11H,12H2,1-2H3
InChIKeyRKIDQOJXEHEKOH-UHFFFAOYSA-N
XLogP2.41
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116736
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2369828
Ethyl 4-{2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxo-2H,4H,5H-pyrazolo[3,4-D]pyridazin-5-YL]acetamido}benzoate
CID 16030110
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
methyl 2-{[3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoyl]amino}benzoate
CID 16022842
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2126247) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is RKIDQOJXEHEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-13-11-14(2)25(22-13)16-9-7-15(8-10-16)20(27)28-12-24-19(26)17-5-3-4-6-18(17)21-23-24/h3-11H,12H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 375.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2126247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).