(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone

C18H17FN2O2 — CID 2857745

IUPAC(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccccc2F)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17FN2O2/c1-2-14-12-18(23,13-8-4-3-5-9-13)21(20-14)17(22)15-10-6-7-11-16(15)19/h3-11,23H,2,12H2,1H3
InChIKeyXIJRTXNQNNACLB-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.28
Rot. Bonds3

About (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone

(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone (PubChem CID 2857745) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone
PubChem CID2857745
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccccc2F)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17FN2O2/c1-2-14-12-18(23,13-8-4-3-5-9-13)21(20-14)17(22)15-10-6-7-11-16(15)19/h3-11,23H,2,12H2,1H3
InChIKeyXIJRTXNQNNACLB-UHFFFAOYSA-N
XLogP3.28
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone (CID 2857745) is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone is CCC1=NN(C(=O)c2ccccc2F)C(O)(c2ccccc2)C1.
What is the InChIKey of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone?
The InChIKey is XIJRTXNQNNACLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-14-12-18(23,13-8-4-3-5-9-13)21(20-14)17(22)15-10-6-7-11-16(15)19/h3-11,23H,2,12H2,1H3.
What are the key properties of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone?
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone has a molecular weight of 312.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 2857745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).