1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone

C17H20N4O2 — CID 124986438

IUPAC1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnn2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H20N4O2/c1-13(22)20-10-11-21(17(23)15-8-9-18-19(15)2)16(12-20)14-6-4-3-5-7-14/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyNYRAXKVGMJVNKV-MRXNPFEDSA-N
MW312.37 g/mol
LogP1.47
Rot. Bonds2

About 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone

1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone (PubChem CID 124986438) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
PubChem CID124986438
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnn2C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H20N4O2/c1-13(22)20-10-11-21(17(23)15-8-9-18-19(15)2)16(12-20)14-6-4-3-5-7-14/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1
InChIKeyNYRAXKVGMJVNKV-MRXNPFEDSA-N
XLogP1.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-4-(1-methylpyrrole-2-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124956509
(2-methylpyrazol-3-yl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 124995782
1-[(3S)-3-phenyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 124951880
1-[4-(1-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 110097808
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
1-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 124963523
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
1-[(3S)-3-phenyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
CID 124982773
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
1-[3-phenyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110098205
1-[4-(1-methylimidazole-2-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 155983621
1-[(2S)-4-acetyl-2-phenylpiperazin-1-yl]-3-methoxypropan-1-one
CID 125013501

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone (CID 124986438) is 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccnn2C)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The InChIKey is NYRAXKVGMJVNKV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(22)20-10-11-21(17(23)15-8-9-18-19(15)2)16(12-20)14-6-4-3-5-7-14/h3-9,16H,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124986438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).