5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one

C18H16N4O2 — CID 86806780

IUPAC5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(-c2[nH]ncc2CNc2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C18H16N4O2/c1-11-3-2-4-12(7-11)17-13(10-20-22-17)9-19-14-5-6-16-15(8-14)21-18(23)24-16/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyQLPIUNDXDGHVRY-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.43
Rot. Bonds4

About 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one

5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 86806780) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID86806780
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(-c2[nH]ncc2CNc2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C18H16N4O2/c1-11-3-2-4-12(7-11)17-13(10-20-22-17)9-19-14-5-6-16-15(8-14)21-18(23)24-16/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyQLPIUNDXDGHVRY-UHFFFAOYSA-N
XLogP3.43
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,5-dimethylfuran-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793336
5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 62133508
5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741525
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741453
3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 37091487
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(2-bromo-5-chlorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 66160922
5-[(3,5-difluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793337
methyl 3-[[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]methyl]furan-2-carboxylate
CID 43790129
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-(furan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 63204507
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43790112

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one (CID 86806780) is 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one is Cc1cccc(-c2[nH]ncc2CNc2ccc3oc(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is QLPIUNDXDGHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-3-2-4-12(7-11)17-13(10-20-22-17)9-19-14-5-6-16-15(8-14)21-18(23)24-16/h2-8,10,19H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one?
5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 320.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 86806780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).