[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone

C25H30N4O2 — CID 39694464

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4)c3CC)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-3-24-23(18-26-29(24)21-8-6-5-7-9-21)25(30)28-16-14-27(15-17-28)19-20-10-12-22(13-11-20)31-4-2/h5-13,18H,3-4,14-17,19H2,1-2H3
InChIKeyYZNNJBSDSMNPJU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.79
Rot. Bonds7

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 39694464) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
PubChem CID39694464
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4)c3CC)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-3-24-23(18-26-29(24)21-8-6-5-7-9-21)25(30)28-16-14-27(15-17-28)19-20-10-12-22(13-11-20)31-4-2/h5-13,18H,3-4,14-17,19H2,1-2H3
InChIKeyYZNNJBSDSMNPJU-UHFFFAOYSA-N
XLogP3.79
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethyl-1-phenylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110885784
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
[5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31956930
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
(5-ethyl-1-phenylpyrazol-4-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55583502
2-[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 39325357
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone (CID 39694464) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone is CCOc1ccc(CN2CCN(C(=O)c3cnn(-c4ccccc4)c3CC)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is YZNNJBSDSMNPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-24-23(18-26-29(24)21-8-6-5-7-9-21)25(30)28-16-14-27(15-17-28)19-20-10-12-22(13-11-20)31-4-2/h5-13,18H,3-4,14-17,19H2,1-2H3.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 418.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 39694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).