[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone

C28H31N5O2 — CID 4265060

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C28H31N5O2/c1-4-35-27-10-6-5-8-25(27)31-16-18-32(19-17-31)28(34)26-20-23(24-9-7-15-30(24)3)29-33(26)22-13-11-21(2)12-14-22/h5-15,20H,4,16-19H2,1-3H3
InChIKeyOCJLVSFZILVMRZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.55
Rot. Bonds6

About [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (PubChem CID 4265060) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
PubChem CID4265060
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C28H31N5O2/c1-4-35-27-10-6-5-8-25(27)31-16-18-32(19-17-31)28(34)26-20-23(24-9-7-15-30(24)3)29-33(26)22-13-11-21(2)12-14-22/h5-15,20H,4,16-19H2,1-3H3
InChIKeyOCJLVSFZILVMRZ-UHFFFAOYSA-N
XLogP4.55
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 3651185
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 7360582
[3-(2-chlorophenyl)-1-(4-chlorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42759364
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5031465
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 3904099
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38414706

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (CID 4265060) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The InChIKey is OCJLVSFZILVMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-35-27-10-6-5-8-25(27)31-16-18-32(19-17-31)28(34)26-20-23(24-9-7-15-30(24)3)29-33(26)22-13-11-21(2)12-14-22/h5-15,20H,4,16-19H2,1-3H3.
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone has a molecular weight of 469.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 4265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).