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

C24H29N3O2 — CID 162663061

IUPACethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(C)cc2)c1CNC(C)(C)C
InChIInChI=1S/C24H29N3O2/c1-6-29-23(28)21-20(16-25-24(3,4)5)22(18-14-12-17(2)13-15-18)27(26-21)19-10-8-7-9-11-19/h7-15,25H,6,16H2,1-5H3
InChIKeyOHOPFQRMLXRYKU-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.91
Rot. Bonds6

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

ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 162663061) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID162663061
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(C)cc2)c1CNC(C)(C)C
InChIInChI=1S/C24H29N3O2/c1-6-29-23(28)21-20(16-25-24(3,4)5)22(18-14-12-17(2)13-15-18)27(26-21)19-10-8-7-9-11-19/h7-15,25H,6,16H2,1-5H3
InChIKeyOHOPFQRMLXRYKU-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate (CID 162663061) is ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(C)cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is OHOPFQRMLXRYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-6-29-23(28)21-20(16-25-24(3,4)5)22(18-14-12-17(2)13-15-18)27(26-21)19-10-8-7-9-11-19/h7-15,25H,6,16H2,1-5H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(tert-butylamino)methyl]-5-(4-methylphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 162663061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).