3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

C21H22N4O2 — CID 8892226

IUPAC3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-15-18(16(2)25(22-15)17-9-5-4-6-10-17)13-23(3)14-24-19-11-7-8-12-20(19)27-21(24)26/h4-12H,13-14H2,1-3H3
InChIKeyYITPWSMAMQSHCH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.49
Rot. Bonds5

About 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (PubChem CID 8892226) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
PubChem CID8892226
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-15-18(16(2)25(22-15)17-9-5-4-6-10-17)13-23(3)14-24-19-11-7-8-12-20(19)27-21(24)26/h4-12H,13-14H2,1-3H3
InChIKeyYITPWSMAMQSHCH-UHFFFAOYSA-N
XLogP3.49
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one 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 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (CID 8892226) is 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is Cc1nn(-c2ccccc2)c(C)c1CN(C)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is YITPWSMAMQSHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-18(16(2)25(22-15)17-9-5-4-6-10-17)13-23(3)14-24-19-11-7-8-12-20(19)27-21(24)26/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 8892226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).