ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate

C23H25N3O4 — CID 44762396

IUPACethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3OC)cc2)c1C
InChIInChI=1S/C23H25N3O4/c1-5-30-23(28)21-15(2)25-26(16(21)3)19-12-10-17(11-13-19)22(27)24-14-18-8-6-7-9-20(18)29-4/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyYULUYVQUYDRWPL-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.60
Rot. Bonds7

About ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 44762396) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID44762396
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3OC)cc2)c1C
InChIInChI=1S/C23H25N3O4/c1-5-30-23(28)21-15(2)25-26(16(21)3)19-12-10-17(11-13-19)22(27)24-14-18-8-6-7-9-20(18)29-4/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyYULUYVQUYDRWPL-UHFFFAOYSA-N
XLogP3.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate (CID 44762396) is ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3OC)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YULUYVQUYDRWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-30-23(28)21-15(2)25-26(16(21)3)19-12-10-17(11-13-19)22(27)24-14-18-8-6-7-9-20(18)29-4/h6-13H,5,14H2,1-4H3,(H,24,27).
What are the key properties of ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 44762396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).