(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one

C23H25FN4O2 — CID 31666134

IUPAC(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CCOc1ccccc1F
InChIInChI=1S/C23H25FN4O2/c1-16-21(17(2)28(26-16)18-8-4-3-5-9-18)22-23(29)25-12-13-27(22)14-15-30-20-11-7-6-10-19(20)24/h3-11,22H,12-15H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyMCWDUBFBLAJQLH-QFIPXVFZSA-N
MW408.48 g/mol
LogP3.18
Rot. Bonds6

About (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one

(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one (PubChem CID 31666134) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
PubChem CID31666134
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CCOc1ccccc1F
InChIInChI=1S/C23H25FN4O2/c1-16-21(17(2)28(26-16)18-8-4-3-5-9-18)22-23(29)25-12-13-27(22)14-15-30-20-11-7-6-10-19(20)24/h3-11,22H,12-15H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyMCWDUBFBLAJQLH-QFIPXVFZSA-N
XLogP3.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one?
The IUPAC name of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one (CID 31666134) is (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CCOc1ccccc1F.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one?
The InChIKey is MCWDUBFBLAJQLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-21(17(2)28(26-16)18-8-4-3-5-9-18)22-23(29)25-12-13-27(22)14-15-30-20-11-7-6-10-19(20)24/h3-11,22H,12-15H2,1-2H3,(H,25,29)/t22-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one?
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one is sourced from PubChem (CID 31666134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).