(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate

C19H14ClFN2O3 — CID 2102551

IUPAC(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C19H14ClFN2O3/c20-16-10-15(21)7-6-14(16)12-26-19(25)17-8-9-18(24)23(22-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyNBHTYTYSWPIERN-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.44
Rot. Bonds5

About (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate

(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 2102551) has the molecular formula C19H14ClFN2O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID2102551
Molecular FormulaC19H14ClFN2O3
Molecular Weight372.78 g/mol
Exact Mass372.07
IUPAC Name(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C19H14ClFN2O3/c20-16-10-15(21)7-6-14(16)12-26-19(25)17-8-9-18(24)23(22-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyNBHTYTYSWPIERN-UHFFFAOYSA-N
XLogP3.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 55307502
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2394646
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254
1-benzyl-N'-(2-fluorobenzoyl)-6-oxopyridazine-3-carbohydrazide
CID 51145336
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
(2-chloro-4-fluorophenyl)methyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62814289

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate (CID 2102551) is (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate is O=C(OCc1ccc(F)cc1Cl)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is NBHTYTYSWPIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3/c20-16-10-15(21)7-6-14(16)12-26-19(25)17-8-9-18(24)23(22-17)11-13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 372.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2102551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).