1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone

C9H13FN2O — CID 122192587

IUPAC1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone
SMILESCCC(C)n1cc(C(=O)CF)cn1
InChIInChI=1S/C9H13FN2O/c1-3-7(2)12-6-8(5-11-12)9(13)4-10/h5-7H,3-4H2,1-2H3
InChIKeyMKFBTCMZCVVDQG-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.01
Rot. Bonds4

About 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone

1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone (PubChem CID 122192587) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone
PubChem CID122192587
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone
SMILESCCC(C)n1cc(C(=O)CF)cn1
InChIInChI=1S/C9H13FN2O/c1-3-7(2)12-6-8(5-11-12)9(13)4-10/h5-7H,3-4H2,1-2H3
InChIKeyMKFBTCMZCVVDQG-UHFFFAOYSA-N
XLogP2.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone?
The IUPAC name of 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone (CID 122192587) is 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone is CCC(C)n1cc(C(=O)CF)cn1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone?
The InChIKey is MKFBTCMZCVVDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-3-7(2)12-6-8(5-11-12)9(13)4-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone?
1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone has a molecular weight of 184.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-4-yl)-2-fluoroethanone is sourced from PubChem (CID 122192587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).