ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

C20H25ClFN5O3 — CID 56541022

IUPACethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H25ClFN5O3/c1-3-30-20(29)14-11-23-25(2)19(14)24-18(28)13-27-9-7-26(8-10-27)12-15-16(21)5-4-6-17(15)22/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,24,28)
InChIKeyMIMPLOVMJNFYSQ-UHFFFAOYSA-N
MW437.90 g/mol
LogP2.15
Rot. Bonds7

About ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56541022) has the molecular formula C20H25ClFN5O3 and a molecular weight of 437.90 g/mol. Its IUPAC name is ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56541022
Molecular FormulaC20H25ClFN5O3
Molecular Weight437.90 g/mol
Exact Mass437.16
IUPAC Nameethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H25ClFN5O3/c1-3-30-20(29)14-11-23-25(2)19(14)24-18(28)13-27-9-7-26(8-10-27)12-15-16(21)5-4-6-17(15)22/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,24,28)
InChIKeyMIMPLOVMJNFYSQ-UHFFFAOYSA-N
XLogP2.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56541022) is ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is MIMPLOVMJNFYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O3/c1-3-30-20(29)14-11-23-25(2)19(14)24-18(28)13-27-9-7-26(8-10-27)12-15-16(21)5-4-6-17(15)22/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 437.90 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56541022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).