(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C19H15N5O3 — CID 27262826

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(Cn1nnc2ccccc2c1=O)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H15N5O3/c25-18(12-24-19(26)16-4-1-2-5-17(16)21-22-24)27-13-14-6-8-15(9-7-14)23-11-3-10-20-23/h1-11H,12-13H2
InChIKeyJMEHFNKXFFOSKQ-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.72
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 27262826) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
PubChem CID27262826
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(Cn1nnc2ccccc2c1=O)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H15N5O3/c25-18(12-24-19(26)16-4-1-2-5-17(16)21-22-24)27-13-14-6-8-15(9-7-14)23-11-3-10-20-23/h1-11H,12-13H2
InChIKeyJMEHFNKXFFOSKQ-UHFFFAOYSA-N
XLogP1.72
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27039259
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
2-[2-[(4-pyrazol-1-ylphenyl)methoxy]phenyl]acetamide
CID 75390964
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 56528209
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylacetamide
CID 4904114
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
ethyl 2-[3-oxo-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-2-yl]acetate
CID 131732098
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
3-[benzyl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanamide
CID 36609911
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(benzotriazol-1-yl)acetate
CID 55374047

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 27262826) is (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is O=C(Cn1nnc2ccccc2c1=O)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The InChIKey is JMEHFNKXFFOSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-18(12-24-19(26)16-4-1-2-5-17(16)21-22-24)27-13-14-6-8-15(9-7-14)23-11-3-10-20-23/h1-11H,12-13H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 361.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 27262826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).