ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate

C24H29N3O3 — CID 162661695

IUPACethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(OC)cc2)c1CNC(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-6-30-23(28)21-20(16-25-24(2,3)4)22(17-12-14-19(29-5)15-13-17)27(26-21)18-10-8-7-9-11-18/h7-15,25H,6,16H2,1-5H3
InChIKeyPYAYESLYEOOTFO-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.61
Rot. Bonds7

About ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate

ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 162661695) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID162661695
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(OC)cc2)c1CNC(C)(C)C
InChIInChI=1S/C24H29N3O3/c1-6-30-23(28)21-20(16-25-24(2,3)4)22(17-12-14-19(29-5)15-13-17)27(26-21)18-10-8-7-9-11-18/h7-15,25H,6,16H2,1-5H3
InChIKeyPYAYESLYEOOTFO-UHFFFAOYSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 162661695) is ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(OC)cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is PYAYESLYEOOTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-6-30-23(28)21-20(16-25-24(2,3)4)22(17-12-14-19(29-5)15-13-17)27(26-21)18-10-8-7-9-11-18/h7-15,25H,6,16H2,1-5H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 162661695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).