ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate

C24H34N6O3 — CID 90507505

IUPACethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)CC1
InChIInChI=1S/C24H34N6O3/c1-4-33-24(32)29-16-14-27(15-17-29)22(31)18-26-10-12-28(13-11-26)23-19(2)25-30(20(23)3)21-8-6-5-7-9-21/h5-9H,4,10-18H2,1-3H3
InChIKeyCVZSQMXHQHBOSV-UHFFFAOYSA-N
MW454.58 g/mol
LogP1.91
Rot. Bonds5

About ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 90507505) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID90507505
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nameethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)CC1
InChIInChI=1S/C24H34N6O3/c1-4-33-24(32)29-16-14-27(15-17-29)22(31)18-26-10-12-28(13-11-26)23-19(2)25-30(20(23)3)21-8-6-5-7-9-21/h5-9H,4,10-18H2,1-3H3
InChIKeyCVZSQMXHQHBOSV-UHFFFAOYSA-N
XLogP1.91
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]ethanone
CID 90507580
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
4-[[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]amino]benzamide
CID 90507570
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90507543
(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506637
ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90508179
cyclopentyl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 90507505) is ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is CVZSQMXHQHBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-4-33-24(32)29-16-14-27(15-17-29)22(31)18-26-10-12-28(13-11-26)23-19(2)25-30(20(23)3)21-8-6-5-7-9-21/h5-9H,4,10-18H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 90507505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).