[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C27H29N5O — CID 20915101

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2-n2cccc2)cc1
InChIInChI=1S/C27H29N5O/c1-20-9-11-23(12-10-20)32-26(30-13-4-5-14-30)24(19-28-32)27(33)31-17-15-29(16-18-31)25-8-6-7-21(2)22(25)3/h4-14,19H,15-18H2,1-3H3
InChIKeyJWIPGFAFMAAUNT-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.55
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 20915101) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID20915101
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2-n2cccc2)cc1
InChIInChI=1S/C27H29N5O/c1-20-9-11-23(12-10-20)32-26(30-13-4-5-14-30)24(19-28-32)27(33)31-17-15-29(16-18-31)25-8-6-7-21(2)22(25)3/h4-14,19H,15-18H2,1-3H3
InChIKeyJWIPGFAFMAAUNT-UHFFFAOYSA-N
XLogP4.55
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone with MolForge

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Related Compounds

[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20915096
furan-2-yl-[4-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 20915108
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108886876
(4-cyclohexylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915390
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 2932834
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 20915101) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2-n2cccc2)cc1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is JWIPGFAFMAAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-20-9-11-23(12-10-20)32-26(30-13-4-5-14-30)24(19-28-32)27(33)31-17-15-29(16-18-31)25-8-6-7-21(2)22(25)3/h4-14,19H,15-18H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 439.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 20915101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).