3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

C23H34N4O — CID 51926980

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C23H34N4O/c1-17(2)15-27-19(4)21(18(3)24-27)11-12-23(28)26-14-13-25(5)16-22(26)20-9-7-6-8-10-20/h6-10,17,22H,11-16H2,1-5H3/t22-/m1/s1
InChIKeyVWISOAOAQSXFOM-JOCHJYFZSA-N
MW382.55 g/mol
LogP3.60
Rot. Bonds6

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (PubChem CID 51926980) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
PubChem CID51926980
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C23H34N4O/c1-17(2)15-27-19(4)21(18(3)24-27)11-12-23(28)26-14-13-25(5)16-22(26)20-9-7-6-8-10-20/h6-10,17,22H,11-16H2,1-5H3/t22-/m1/s1
InChIKeyVWISOAOAQSXFOM-JOCHJYFZSA-N
XLogP3.60
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]propanamide
CID 55620817
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120736336
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195588
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
4-methyl-5-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]-2-phenyl-1H-pyrimidin-6-one
CID 135890605
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 94599269
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37041317
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
CID 119215853
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 86936560

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (CID 51926980) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The InChIKey is VWISOAOAQSXFOM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H34N4O/c1-17(2)15-27-19(4)21(18(3)24-27)11-12-23(28)26-14-13-25(5)16-22(26)20-9-7-6-8-10-20/h6-10,17,22H,11-16H2,1-5H3/t22-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one has a molecular weight of 382.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 51926980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).