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

C21H23N4O2+ — CID 8892225

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](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/p+1
InChIKeyYITPWSMAMQSHCH-UHFFFAOYSA-O
MW363.44 g/mol
LogP2.07
Rot. Bonds5

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

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (PubChem CID 8892225) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
PubChem CID8892225
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](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/p+1
InChIKeyYITPWSMAMQSHCH-UHFFFAOYSA-O
XLogP2.07
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (CID 8892225) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)Cn1c(=O)oc2ccccc21.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The InChIKey is YITPWSMAMQSHCH-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium has a molecular weight of 363.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is sourced from PubChem (CID 8892225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).