1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one

C14H19F7N2O2 — CID 7230033

IUPAC1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCCCC1=NN(C(=O)C(C)C)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H19F7N2O2/c1-4-5-6-9-7-11(25,23(22-9)10(24)8(2)3)12(15,16)13(17,18)14(19,20)21/h8,25H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyNFAZITWMQBIGHC-NSHDSACASA-N
MW380.30 g/mol
LogP3.94
Rot. Bonds6

About 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one

1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 7230033) has the molecular formula C14H19F7N2O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID7230033
Molecular FormulaC14H19F7N2O2
Molecular Weight380.30 g/mol
Exact Mass380.13
IUPAC Name1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCCCC1=NN(C(=O)C(C)C)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H19F7N2O2/c1-4-5-6-9-7-11(25,23(22-9)10(24)8(2)3)12(15,16)13(17,18)14(19,20)21/h8,25H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyNFAZITWMQBIGHC-NSHDSACASA-N
XLogP3.94
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 7230033) is 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one is CCCCC1=NN(C(=O)C(C)C)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is NFAZITWMQBIGHC-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F7N2O2/c1-4-5-6-9-7-11(25,23(22-9)10(24)8(2)3)12(15,16)13(17,18)14(19,20)21/h8,25H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 380.30 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-butyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7230033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).