[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate

C26H22ClN5O3 — CID 6417465

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN5O3/c27-19-12-10-17(11-13-19)20(28)16-25(33)35-23-9-5-4-8-22(23)29-26(34)30-24-15-14-21(31-32-24)18-6-2-1-3-7-18/h1-15,20H,16,28H2,(H2,29,30,32,34)
InChIKeyCMWBALOLSCKDNU-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.44
Rot. Bonds7

About [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate (PubChem CID 6417465) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
PubChem CID6417465
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN5O3/c27-19-12-10-17(11-13-19)20(28)16-25(33)35-23-9-5-4-8-22(23)29-26(34)30-24-15-14-21(31-32-24)18-6-2-1-3-7-18/h1-15,20H,16,28H2,(H2,29,30,32,34)
InChIKeyCMWBALOLSCKDNU-UHFFFAOYSA-N
XLogP5.44
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
CID 6417493
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417468
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633
2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CID 6417616

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate (CID 6417465) is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate is NC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate?
The InChIKey is CMWBALOLSCKDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c27-19-12-10-17(11-13-19)20(28)16-25(33)35-23-9-5-4-8-22(23)29-26(34)30-24-15-14-21(31-32-24)18-6-2-1-3-7-18/h1-15,20H,16,28H2,(H2,29,30,32,34).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate?
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate has a molecular weight of 487.95 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 6417465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).