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

C19H22ClN5O2 — CID 126464531

IUPACethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1cn(C)nc1C
InChIInChI=1S/C19H22ClN5O2/c1-4-27-19(26)15-10-22-25(17-8-6-5-7-16(17)20)18(15)11-21-9-14-12-24(3)23-13(14)2/h5-8,10,12,21H,4,9,11H2,1-3H3
InChIKeyJHRVIAZGVUUGDO-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.03
Rot. Bonds7

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

ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 126464531) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
PubChem CID126464531
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Nameethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1cn(C)nc1C
InChIInChI=1S/C19H22ClN5O2/c1-4-27-19(26)15-10-22-25(17-8-6-5-7-16(17)20)18(15)11-21-9-14-12-24(3)23-13(14)2/h5-8,10,12,21H,4,9,11H2,1-3H3
InChIKeyJHRVIAZGVUUGDO-UHFFFAOYSA-N
XLogP3.03
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate (CID 126464531) is ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2Cl)c1CNCc1cn(C)nc1C.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is JHRVIAZGVUUGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-4-27-19(26)15-10-22-25(17-8-6-5-7-16(17)20)18(15)11-21-9-14-12-24(3)23-13(14)2/h5-8,10,12,21H,4,9,11H2,1-3H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-(2-chlorophenyl)-5-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.03, 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-dimethylpyrazol-4-yl)methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126464531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).