1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C16H21FN2O — CID 71184805

IUPAC1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCCCC1=NN(C(=O)CC)CC1c1ccccc1F
InChIInChI=1S/C16H21FN2O/c1-3-5-10-15-13(11-19(18-15)16(20)4-2)12-8-6-7-9-14(12)17/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyDQWYJTPZFHFEFA-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.71
Rot. Bonds5

About 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 71184805) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID71184805
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCCCC1=NN(C(=O)CC)CC1c1ccccc1F
InChIInChI=1S/C16H21FN2O/c1-3-5-10-15-13(11-19(18-15)16(20)4-2)12-8-6-7-9-14(12)17/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyDQWYJTPZFHFEFA-UHFFFAOYSA-N
XLogP3.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 71184805) is 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCCCC1=NN(C(=O)CC)CC1c1ccccc1F.
What is the InChIKey of 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is DQWYJTPZFHFEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-5-10-15-13(11-19(18-15)16(20)4-2)12-8-6-7-9-14(12)17/h6-9,13H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 276.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 71184805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).