(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone

C26H32N4O2 — CID 90506637

IUPAC(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C26H32N4O2/c1-4-5-19-32-24-13-11-22(12-14-24)26(31)29-17-15-28(16-18-29)25-20(2)27-30(21(25)3)23-9-7-6-8-10-23/h6-14H,4-5,15-19H2,1-3H3
InChIKeyRPLVSPXFOOWBTL-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.63
Rot. Bonds7

About (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone (PubChem CID 90506637) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
PubChem CID90506637
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C26H32N4O2/c1-4-5-19-32-24-13-11-22(12-14-24)26(31)29-17-15-28(16-18-29)25-20(2)27-30(21(25)3)23-9-7-6-8-10-23/h6-14H,4-5,15-19H2,1-3H3
InChIKeyRPLVSPXFOOWBTL-UHFFFAOYSA-N
XLogP4.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 56764533
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
(4-ethoxyphenyl)-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]methanone
CID 53197343
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 90507036
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone (CID 90506637) is (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is RPLVSPXFOOWBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-4-5-19-32-24-13-11-22(12-14-24)26(31)29-17-15-28(16-18-29)25-20(2)27-30(21(25)3)23-9-7-6-8-10-23/h6-14H,4-5,15-19H2,1-3H3.
What are the key properties of (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 432.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90506637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).