4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide

C15H14ClN7O4S — CID 118347373

IUPAC4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)c(-c2cccc(S(C)(=O)=O)c2)c1Cl
InChIInChI=1S/C15H14ClN7O4S/c1-22-14(25)10(8-5-4-6-9(7-8)28(3,26)27)11(16)12(19-22)13(24)17-15-18-20-21-23(15)2/h4-7H,1-3H3,(H,17,18,21,24)
InChIKeyALQUEQKUMAJNPI-UHFFFAOYSA-N
MW423.84 g/mol
LogP0.28
Rot. Bonds4

About 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide

4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide (PubChem CID 118347373) has the molecular formula C15H14ClN7O4S and a molecular weight of 423.84 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
PubChem CID118347373
Molecular FormulaC15H14ClN7O4S
Molecular Weight423.84 g/mol
Exact Mass423.05
IUPAC Name4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)c(-c2cccc(S(C)(=O)=O)c2)c1Cl
InChIInChI=1S/C15H14ClN7O4S/c1-22-14(25)10(8-5-4-6-9(7-8)28(3,26)27)11(16)12(19-22)13(24)17-15-18-20-21-23(15)2/h4-7H,1-3H3,(H,17,18,21,24)
InChIKeyALQUEQKUMAJNPI-UHFFFAOYSA-N
XLogP0.28
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide (CID 118347373) is 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide is Cn1nnnc1NC(=O)c1nn(C)c(=O)c(-c2cccc(S(C)(=O)=O)c2)c1Cl.
What is the InChIKey of 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
The InChIKey is ALQUEQKUMAJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7O4S/c1-22-14(25)10(8-5-4-6-9(7-8)28(3,26)27)11(16)12(19-22)13(24)17-15-18-20-21-23(15)2/h4-7H,1-3H3,(H,17,18,21,24).
What are the key properties of 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide?
4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide has a molecular weight of 423.84 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 118347373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).