1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea

C21H21FN4O2 — CID 54235479

IUPAC1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea
SMILESCCCOc1cc(=NC(=O)NCc2ccc(F)cc2)cnn1-c1ccccc1
InChIInChI=1S/C21H21FN4O2/c1-2-12-28-20-13-18(15-24-26(20)19-6-4-3-5-7-19)25-21(27)23-14-16-8-10-17(22)11-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,23,27)
InChIKeyQMGRDPWVHWNITF-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.61
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea

1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea (PubChem CID 54235479) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea
PubChem CID54235479
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea
SMILESCCCOc1cc(=NC(=O)NCc2ccc(F)cc2)cnn1-c1ccccc1
InChIInChI=1S/C21H21FN4O2/c1-2-12-28-20-13-18(15-24-26(20)19-6-4-3-5-7-19)25-21(27)23-14-16-8-10-17(22)11-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,23,27)
InChIKeyQMGRDPWVHWNITF-UHFFFAOYSA-N
XLogP3.61
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea (CID 54235479) is 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea is CCCOc1cc(=NC(=O)NCc2ccc(F)cc2)cnn1-c1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea?
The InChIKey is QMGRDPWVHWNITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-2-12-28-20-13-18(15-24-26(20)19-6-4-3-5-7-19)25-21(27)23-14-16-8-10-17(22)11-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,23,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea?
1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea has a molecular weight of 380.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(1-phenyl-6-propoxypyridazin-4-ylidene)urea is sourced from PubChem (CID 54235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).