[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C27H29N5O2 — CID 20936655

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)nn(-c4cccc(C)c4)c3-n3cccc3)CC2)cc1
InChIInChI=1S/C27H29N5O2/c1-20-7-6-8-23(19-20)32-26(30-13-4-5-14-30)25(21(2)28-32)27(33)31-17-15-29(16-18-31)22-9-11-24(34-3)12-10-22/h4-14,19H,15-18H2,1-3H3
InChIKeyCPGLWLWTJFNQBL-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.25
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 20936655) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID20936655
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3c(C)nn(-c4cccc(C)c4)c3-n3cccc3)CC2)cc1
InChIInChI=1S/C27H29N5O2/c1-20-7-6-8-23(19-20)32-26(30-13-4-5-14-30)25(21(2)28-32)27(33)31-17-15-29(16-18-31)22-9-11-24(34-3)12-10-22/h4-14,19H,15-18H2,1-3H3
InChIKeyCPGLWLWTJFNQBL-UHFFFAOYSA-N
XLogP4.25
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915242
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 20892633
[4-(3-methoxyphenyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 31912909
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(2-hydroxy-5-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17421447
(2-hydroxy-4-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398097
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
ethyl 4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazine-1-carboxylate
CID 46277002
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2164712

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 20936655) is [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is COc1ccc(N2CCN(C(=O)c3c(C)nn(-c4cccc(C)c4)c3-n3cccc3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is CPGLWLWTJFNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-20-7-6-8-23(19-20)32-26(30-13-4-5-14-30)25(21(2)28-32)27(33)31-17-15-29(16-18-31)22-9-11-24(34-3)12-10-22/h4-14,19H,15-18H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 455.56 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 20936655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).