1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one

C24H29FN2O — CID 58330454

IUPAC1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)c2ccccc2)CC1c1ccccc1F
InChIInChI=1S/C24H29FN2O/c1-3-4-10-15-27-23(20-13-8-9-14-21(20)25)17-22(26-27)24(28)16-18(2)19-11-6-5-7-12-19/h5-9,11-14,18,23H,3-4,10,15-17H2,1-2H3
InChIKeyXBLGBGULYAIDPO-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.88
Rot. Bonds9

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

1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one (PubChem CID 58330454) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one
PubChem CID58330454
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one
SMILESCCCCCN1N=C(C(=O)CC(C)c2ccccc2)CC1c1ccccc1F
InChIInChI=1S/C24H29FN2O/c1-3-4-10-15-27-23(20-13-8-9-14-21(20)25)17-22(26-27)24(28)16-18(2)19-11-6-5-7-12-19/h5-9,11-14,18,23H,3-4,10,15-17H2,1-2H3
InChIKeyXBLGBGULYAIDPO-UHFFFAOYSA-N
XLogP5.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one (CID 58330454) is 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one is CCCCCN1N=C(C(=O)CC(C)c2ccccc2)CC1c1ccccc1F.
What is the InChIKey of 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one?
The InChIKey is XBLGBGULYAIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O/c1-3-4-10-15-27-23(20-13-8-9-14-21(20)25)17-22(26-27)24(28)16-18(2)19-11-6-5-7-12-19/h5-9,11-14,18,23H,3-4,10,15-17H2,1-2H3.
What are the key properties of 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one?
1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one has a molecular weight of 380.51 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 58330454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).