ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate

C21H23N3O2 — CID 69397135

IUPACethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2ccc(-c3ccc(C)c(C)c3)cc2)nn1C
InChIInChI=1S/C21H23N3O2/c1-5-26-21(25)22-20-13-19(23-24(20)4)17-10-8-16(9-11-17)18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H,22,25)
InChIKeyIUVLZEMTQQKAPE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.94
Rot. Bonds4

About ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate

ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 69397135) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate
PubChem CID69397135
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2ccc(-c3ccc(C)c(C)c3)cc2)nn1C
InChIInChI=1S/C21H23N3O2/c1-5-26-21(25)22-20-13-19(23-24(20)4)17-10-8-16(9-11-17)18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H,22,25)
InChIKeyIUVLZEMTQQKAPE-UHFFFAOYSA-N
XLogP4.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate (CID 69397135) is ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate is CCOC(=O)Nc1cc(-c2ccc(-c3ccc(C)c(C)c3)cc2)nn1C.
What is the InChIKey of ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is IUVLZEMTQQKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-26-21(25)22-20-13-19(23-24(20)4)17-10-8-16(9-11-17)18-7-6-14(2)15(3)12-18/h6-13H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate?
ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-(3,4-dimethylphenyl)phenyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 69397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).