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

C22H30FN3O2 — CID 143109714

IUPACethane;phenyl 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.CC.CC
InChIInChI=1S/C18H18FN3O2.2C2H6/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;2*1-2/h3-4,6-13H,1,5H2,2H3,(H,20,21,23);2*1-2H3/b15-4+,16-11?;;
InChIKeyUPQFCVIOCOMYTP-RDEACGRSSA-N
MW387.50 g/mol
LogP6.84
Rot. Bonds6

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

ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate (PubChem CID 143109714) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate
PubChem CID143109714
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nameethane;phenyl 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.CC.CC
InChIInChI=1S/C18H18FN3O2.2C2H6/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;2*1-2/h3-4,6-13H,1,5H2,2H3,(H,20,21,23);2*1-2H3/b15-4+,16-11?;;
InChIKeyUPQFCVIOCOMYTP-RDEACGRSSA-N
XLogP6.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.84
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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Frequently Asked Questions

What is the IUPAC name of ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The IUPAC name of ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate (CID 143109714) is ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate.
What is the SMILES notation for ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The canonical SMILES for ethane;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.CC.CC.
What is the InChIKey of ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
The InChIKey is UPQFCVIOCOMYTP-RDEACGRSSA-N. The full InChI is InChI=1S/C18H18FN3O2.2C2H6/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;2*1-2/h3-4,6-13H,1,5H2,2H3,(H,20,21,23);2*1-2H3/b15-4+,16-11?;;.
What are the key properties of ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate?
ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl N-[1-[(2E)-3-fluoroocta-2,4,7-trien-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 143109714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).