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

C29H30N4O2 — CID 3651185

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C29H30N4O2/c1-3-35-28-12-8-7-11-26(28)31-17-19-32(20-18-31)29(34)27-21-25(23-9-5-4-6-10-23)30-33(27)24-15-13-22(2)14-16-24/h4-16,21H,3,17-20H2,1-2H3
InChIKeyPWHDSKLSXGXQDP-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.21
Rot. Bonds6

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

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone (PubChem CID 3651185) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
PubChem CID3651185
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C29H30N4O2/c1-3-35-28-12-8-7-11-26(28)31-17-19-32(20-18-31)29(34)27-21-25(23-9-5-4-6-10-23)30-33(27)24-15-13-22(2)14-16-24/h4-16,21H,3,17-20H2,1-2H3
InChIKeyPWHDSKLSXGXQDP-UHFFFAOYSA-N
XLogP5.21
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4265060
[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
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38414706
[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4046397
[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3602168
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867
[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone (CID 3651185) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone?
The InChIKey is PWHDSKLSXGXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-3-35-28-12-8-7-11-26(28)31-17-19-32(20-18-31)29(34)27-21-25(23-9-5-4-6-10-23)30-33(27)24-15-13-22(2)14-16-24/h4-16,21H,3,17-20H2,1-2H3.
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone?
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone has a molecular weight of 466.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone is sourced from PubChem (CID 3651185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).