ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate

C20H25F2N5O3 — CID 56575570

IUPACethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1C(F)F
InChIInChI=1S/C20H25F2N5O3/c1-2-30-20(29)16-12-23-27(18(16)19(21)22)14-26-10-8-25(9-11-26)13-17(28)24-15-6-4-3-5-7-15/h3-7,12,19H,2,8-11,13-14H2,1H3,(H,24,28)
InChIKeySLYNKVVESFZBAR-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.21
Rot. Bonds8

About ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 56575570) has the molecular formula C20H25F2N5O3 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID56575570
Molecular FormulaC20H25F2N5O3
Molecular Weight421.45 g/mol
Exact Mass421.19
IUPAC Nameethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1C(F)F
InChIInChI=1S/C20H25F2N5O3/c1-2-30-20(29)16-12-23-27(18(16)19(21)22)14-26-10-8-25(9-11-26)13-17(28)24-15-6-4-3-5-7-15/h3-7,12,19H,2,8-11,13-14H2,1H3,(H,24,28)
InChIKeySLYNKVVESFZBAR-UHFFFAOYSA-N
XLogP2.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
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ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
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ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
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ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
CID 96525670
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
CID 56575906
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate (CID 56575570) is ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1C(F)F.
What is the InChIKey of ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SLYNKVVESFZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3/c1-2-30-20(29)16-12-23-27(18(16)19(21)22)14-26-10-8-25(9-11-26)13-17(28)24-15-6-4-3-5-7-15/h3-7,12,19H,2,8-11,13-14H2,1H3,(H,24,28).
What are the key properties of ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 56575570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).