(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

C16H14N4O3 — CID 55396611

IUPAC(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1=O
InChIInChI=1S/C16H14N4O3/c1-19-15(21)8-7-14(18-19)16(22)23-11-12-3-5-13(6-4-12)20-10-2-9-17-20/h2-10H,11H2,1H3
InChIKeyBSVHWMAVNIOGMA-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.32
Rot. Bonds4

About (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55396611) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55396611
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1=O
InChIInChI=1S/C16H14N4O3/c1-19-15(21)8-7-14(18-19)16(22)23-11-12-3-5-13(6-4-12)20-10-2-9-17-20/h2-10H,11H2,1H3
InChIKeyBSVHWMAVNIOGMA-UHFFFAOYSA-N
XLogP1.32
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734963
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16571626
(4-pyrazol-1-ylphenyl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 27272914
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate
CID 45351385
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
(4-pyrazol-1-ylphenyl)methyl 3-methyl-4-(2-oxoimidazolidin-1-yl)benzoate
CID 47586453
(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55943579
ethyl 1-phenyl-4-[(4-pyrazol-1-ylphenyl)methoxy]pyrazole-3-carboxylate
CID 56528108

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 55396611) is (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1=O.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is BSVHWMAVNIOGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-19-15(21)8-7-14(18-19)16(22)23-11-12-3-5-13(6-4-12)20-10-2-9-17-20/h2-10H,11H2,1H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).