methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate

C21H23N3O4 — CID 174699168

IUPACmethyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1C(O)c1c(C)c(-c2ccccc2)nn1C
InChIInChI=1S/C21H23N3O4/c1-14-18(15-10-6-5-7-11-15)22-23(2)19(14)20(25)16-12-8-9-13-17(16)24(28-4)21(26)27-3/h5-13,20,25H,1-4H3
InChIKeyXDXLEECWYOOIMN-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.61
Rot. Bonds5

About methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate

methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate (PubChem CID 174699168) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate
PubChem CID174699168
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1C(O)c1c(C)c(-c2ccccc2)nn1C
InChIInChI=1S/C21H23N3O4/c1-14-18(15-10-6-5-7-11-15)22-23(2)19(14)20(25)16-12-8-9-13-17(16)24(28-4)21(26)27-3/h5-13,20,25H,1-4H3
InChIKeyXDXLEECWYOOIMN-UHFFFAOYSA-N
XLogP3.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate?
The IUPAC name of methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate (CID 174699168) is methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate.
What is the SMILES notation for methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate?
The canonical SMILES for methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate is COC(=O)N(OC)c1ccccc1C(O)c1c(C)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate?
The InChIKey is XDXLEECWYOOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-18(15-10-6-5-7-11-15)22-23(2)19(14)20(25)16-12-8-9-13-17(16)24(28-4)21(26)27-3/h5-13,20,25H,1-4H3.
What are the key properties of methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate?
methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate has a molecular weight of 381.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)-hydroxymethyl]phenyl]-N-methoxycarbamate is sourced from PubChem (CID 174699168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).