(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one

C20H26N4O3 — CID 171359676

IUPAC(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(C)n([C@@H](C)CC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)n1
InChIInChI=1S/C20H26N4O3/c1-14-12-15(2)24(21-14)16(3)13-19(26)22-8-10-23(11-9-22)20(27)17-4-6-18(25)7-5-17/h4-7,12,16,25H,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeyMJBSEBYOAPLWBF-INIZCTEOSA-N
MW370.45 g/mol
LogP2.14
Rot. Bonds4

About (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one

(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 171359676) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID171359676
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(C)n([C@@H](C)CC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)n1
InChIInChI=1S/C20H26N4O3/c1-14-12-15(2)24(21-14)16(3)13-19(26)22-8-10-23(11-9-22)20(27)17-4-6-18(25)7-5-17/h4-7,12,16,25H,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeyMJBSEBYOAPLWBF-INIZCTEOSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-5-(4-methoxybenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 58465646
[5-[2-(4-Hydroxyphenyl)ethylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 146641795
(4-Benzylpiperidin-1-yl)-[5-(4-hydroxyphenyl)-1-[(3-methylphenyl)methyl]pyrazol-3-yl]methanone
CID 137651267
[1-Benzyl-5-(4-hydroxyphenyl)pyrazol-3-yl]-(4-benzylpiperidin-1-yl)methanone
CID 137659704
N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7831121
N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide
CID 24790451
(4-Benzylpiperidin-1-yl)-[5-(4-hydroxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 137633246
(4-Benzylpiperidin-1-yl)-[5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrazol-3-yl]methanone
CID 137633600
(4-Benzylpiperidin-1-yl)-[5-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]pyrazol-3-yl]methanone
CID 137637979
(4-Benzylpiperidin-1-yl)-[5-(4-hydroxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]methanone
CID 137639265
[5-(4-Hydroxyphenyl)-1-phenylpyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 137644320
(4-Benzylpiperidin-1-yl)-[1-[(3,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrazol-3-yl]methanone
CID 137647242

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one (CID 171359676) is (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one is Cc1cc(C)n([C@@H](C)CC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)n1.
What is the InChIKey of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is MJBSEBYOAPLWBF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-12-15(2)24(21-14)16(3)13-19(26)22-8-10-23(11-9-22)20(27)17-4-6-18(25)7-5-17/h4-7,12,16,25H,8-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one?
(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 370.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 171359676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).