phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate

C18H18FN3O2 — CID 143109715

IUPACphenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate
SMILESC=CCC=C(/C(F)=C\C)n1ccc(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C18H18FN3O2/c1-3-5-11-16(15(19)4-2)22-13-12-17(21-22)20-18(23)24-14-9-7-6-8-10-14/h3-4,6-13H,1,5H2,2H3,(H,20,21,23)/b15-4+,16-11?
InChIKeyYENANUQBGRCEMF-RKSZOYNDSA-N
MW327.36 g/mol
LogP4.78
Rot. Bonds6

About phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate

phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate (PubChem CID 143109715) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate
PubChem CID143109715
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Namephenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate
SMILESC=CCC=C(/C(F)=C\C)n1ccc(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C18H18FN3O2/c1-3-5-11-16(15(19)4-2)22-13-12-17(21-22)20-18(23)24-14-9-7-6-8-10-14/h3-4,6-13H,1,5H2,2H3,(H,20,21,23)/b15-4+,16-11?
InChIKeyYENANUQBGRCEMF-RKSZOYNDSA-N
XLogP4.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate
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phenyl N-[5-(2-methylpropyl)-1,2-oxazol-3-yl]carbamate
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phenyl N-[(1-methylpyrazol-3-yl)methyl]carbamate
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phenyl N-(6-methoxypyrazin-2-yl)carbamate
CID 66875760
phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate
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phenyl N-[1-(2-fluorophenyl)imidazol-4-yl]carbamate
CID 18005005

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The IUPAC name of phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate (CID 143109715) is phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The canonical SMILES for phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate is C=CCC=C(/C(F)=C\C)n1ccc(NC(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The InChIKey is YENANUQBGRCEMF-RKSZOYNDSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-3-5-11-16(15(19)4-2)22-13-12-17(21-22)20-18(23)24-14-9-7-6-8-10-14/h3-4,6-13H,1,5H2,2H3,(H,20,21,23)/b15-4+,16-11?.
What are the key properties of phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 143109715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).