(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

C22H22ClFN4O — CID 8023529

IUPAC(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O/c1-14-20(15(2)28(26-14)16-7-4-3-5-8-16)21-22(29)25-11-12-27(21)13-17-18(23)9-6-10-19(17)24/h3-10,21H,11-13H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyOZQFYXYWKUSOMH-NRFANRHFSA-N
MW412.90 g/mol
LogP3.95
Rot. Bonds4

About (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 8023529) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID8023529
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H22ClFN4O/c1-14-20(15(2)28(26-14)16-7-4-3-5-8-16)21-22(29)25-11-12-27(21)13-17-18(23)9-6-10-19(17)24/h3-10,21H,11-13H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyOZQFYXYWKUSOMH-NRFANRHFSA-N
XLogP3.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 8023529) is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is OZQFYXYWKUSOMH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-14-20(15(2)28(26-14)16-7-4-3-5-8-16)21-22(29)25-11-12-27(21)13-17-18(23)9-6-10-19(17)24/h3-10,21H,11-13H2,1-2H3,(H,25,29)/t21-/m0/s1.
What are the key properties of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 412.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 8023529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).