(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

C18H23ClN4O — CID 92582208

IUPAC(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H23ClN4O/c1-14(11-22-12-16(19)10-20-22)18(24)23-9-8-21(2)13-17(23)15-6-4-3-5-7-15/h3-7,10,12,14,17H,8-9,11,13H2,1-2H3/t14-,17+/m0/s1
InChIKeyNDUUCVHGSTZLEH-WMLDXEAASA-N
MW346.86 g/mol
LogP2.69
Rot. Bonds4

About (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (PubChem CID 92582208) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
PubChem CID92582208
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H23ClN4O/c1-14(11-22-12-16(19)10-20-22)18(24)23-9-8-21(2)13-17(23)15-6-4-3-5-7-15/h3-7,10,12,14,17H,8-9,11,13H2,1-2H3/t14-,17+/m0/s1
InChIKeyNDUUCVHGSTZLEH-WMLDXEAASA-N
XLogP2.69
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
2-(4-chlorophenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 55394367
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 62856286
(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 129376778
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 39891762
[(2R)-4-methyl-2-phenylpiperazin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124743790
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 92582203
(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 51392006
3-(4-chloropyrazol-1-yl)-2-methyl-N-(5-phenylpyrazolidin-3-yl)propanamide
CID 75098455
3-amino-2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 106110999
N-(2-chloropropanoyl)-4-methyl-2-phenylpiperazine-1-carboxamide
CID 43328757

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (CID 92582208) is (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The InChIKey is NDUUCVHGSTZLEH-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-14(11-22-12-16(19)10-20-22)18(24)23-9-8-21(2)13-17(23)15-6-4-3-5-7-15/h3-7,10,12,14,17H,8-9,11,13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one has a molecular weight of 346.86 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 92582208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).