4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole

C10H13FN2 — CID 118951977

IUPAC4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
SMILESC/C=C(\C=C(/C)F)c1cnn(C)c1
InChIInChI=1S/C10H13FN2/c1-4-9(5-8(2)11)10-6-12-13(3)7-10/h4-7H,1-3H3/b8-5+,9-4+
InChIKeyYVLHGHRLDSMIDG-CCMAPKILSA-N
MW180.23 g/mol
LogP2.70
Rot. Bonds2

About 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole

4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole (PubChem CID 118951977) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
PubChem CID118951977
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
SMILESC/C=C(\C=C(/C)F)c1cnn(C)c1
InChIInChI=1S/C10H13FN2/c1-4-9(5-8(2)11)10-6-12-13(3)7-10/h4-7H,1-3H3/b8-5+,9-4+
InChIKeyYVLHGHRLDSMIDG-CCMAPKILSA-N
XLogP2.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole?
The IUPAC name of 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole (CID 118951977) is 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole is C/C=C(\C=C(/C)F)c1cnn(C)c1.
What is the InChIKey of 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole?
The InChIKey is YVLHGHRLDSMIDG-CCMAPKILSA-N. The full InChI is InChI=1S/C10H13FN2/c1-4-9(5-8(2)11)10-6-12-13(3)7-10/h4-7H,1-3H3/b8-5+,9-4+.
What are the key properties of 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole?
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole has a molecular weight of 180.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole is sourced from PubChem (CID 118951977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).