1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea

C16H19FN4O2 — CID 2740987

IUPAC1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1cccn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-2-3-10-18-16(23)20-19-15(22)14-5-4-11-21(14)13-8-6-12(17)7-9-13/h4-9,11H,2-3,10H2,1H3,(H,19,22)(H2,18,20,23)
InChIKeyYNQJJPCFWIDAHZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.36
Rot. Bonds5

About 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea

1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea (PubChem CID 2740987) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea
PubChem CID2740987
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1cccn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-2-3-10-18-16(23)20-19-15(22)14-5-4-11-21(14)13-8-6-12(17)7-9-13/h4-9,11H,2-3,10H2,1H3,(H,19,22)(H2,18,20,23)
InChIKeyYNQJJPCFWIDAHZ-UHFFFAOYSA-N
XLogP2.36
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea?
The IUPAC name of 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea (CID 2740987) is 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea is CCCCNC(=O)NNC(=O)c1cccn1-c1ccc(F)cc1.
What is the InChIKey of 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea?
The InChIKey is YNQJJPCFWIDAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-2-3-10-18-16(23)20-19-15(22)14-5-4-11-21(14)13-8-6-12(17)7-9-13/h4-9,11H,2-3,10H2,1H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea?
1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea has a molecular weight of 318.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea is sourced from PubChem (CID 2740987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).