ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate

C20H24ClN5O2 — CID 26280608

IUPACethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1c(C)nn(C)c1C
InChIInChI=1S/C20H24ClN5O2/c1-5-28-20(27)16-11-23-26(18-9-7-6-8-17(18)21)19(16)12-22-10-15-13(2)24-25(4)14(15)3/h6-9,11,22H,5,10,12H2,1-4H3
InChIKeyAGILICDLMNIJSX-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.34
Rot. Bonds7

About ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate

ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 26280608) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
PubChem CID26280608
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Nameethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1c(C)nn(C)c1C
InChIInChI=1S/C20H24ClN5O2/c1-5-28-20(27)16-11-23-26(18-9-7-6-8-17(18)21)19(16)12-22-10-15-13(2)24-25(4)14(15)3/h6-9,11,22H,5,10,12H2,1-4H3
InChIKeyAGILICDLMNIJSX-UHFFFAOYSA-N
XLogP3.34
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
CID 126464531
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CID 103288026
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ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
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CID 19282269
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate (CID 26280608) is ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1c(C)nn(C)c1C.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is AGILICDLMNIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-5-28-20(27)16-11-23-26(18-9-7-6-8-17(18)21)19(16)12-22-10-15-13(2)24-25(4)14(15)3/h6-9,11,22H,5,10,12H2,1-4H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 401.90 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 26280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).