3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid

C25H19Cl2N5O4 — CID 46238683

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H19Cl2N5O4/c1-2-32-23(33)21(29-25(36)30-22-18(26)12-28-13-19(22)27)11-20(31-32)16-7-3-5-14(9-16)15-6-4-8-17(10-15)24(34)35/h3-13H,2H2,1H3,(H,34,35)(H2,28,29,30,36)
InChIKeyVDUNTICFHKEWCX-UHFFFAOYSA-N
MW524.36 g/mol
LogP5.64
Rot. Bonds6

About 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid (PubChem CID 46238683) has the molecular formula C25H19Cl2N5O4 and a molecular weight of 524.36 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid
PubChem CID46238683
Molecular FormulaC25H19Cl2N5O4
Molecular Weight524.36 g/mol
Exact Mass523.08
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C25H19Cl2N5O4/c1-2-32-23(33)21(29-25(36)30-22-18(26)12-28-13-19(22)27)11-20(31-32)16-7-3-5-14(9-16)15-6-4-8-17(10-15)24(34)35/h3-13H,2H2,1H3,(H,34,35)(H2,28,29,30,36)
InChIKeyVDUNTICFHKEWCX-UHFFFAOYSA-N
XLogP5.64
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.36
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid (CID 46238683) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid is CCn1nc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid?
The InChIKey is VDUNTICFHKEWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O4/c1-2-32-23(33)21(29-25(36)30-22-18(26)12-28-13-19(22)27)11-20(31-32)16-7-3-5-14(9-16)15-6-4-8-17(10-15)24(34)35/h3-13H,2H2,1H3,(H,34,35)(H2,28,29,30,36).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid has a molecular weight of 524.36 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 46238683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).