N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide

C22H21N5O3 — CID 146439701

IUPACN-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide
SMILESCCNC(=O)c1cccc2nc(-c3ccc(N(C)C(=O)c4ccnn4C)cc3)oc12
InChIInChI=1S/C22H21N5O3/c1-4-23-20(28)16-6-5-7-17-19(16)30-21(25-17)14-8-10-15(11-9-14)26(2)22(29)18-12-13-24-27(18)3/h5-13H,4H2,1-3H3,(H,23,28)
InChIKeyOFPZWQYLWHUMEG-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.25
Rot. Bonds5

About N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide

N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 146439701) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide
PubChem CID146439701
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide
SMILESCCNC(=O)c1cccc2nc(-c3ccc(N(C)C(=O)c4ccnn4C)cc3)oc12
InChIInChI=1S/C22H21N5O3/c1-4-23-20(28)16-6-5-7-17-19(16)30-21(25-17)14-8-10-15(11-9-14)26(2)22(29)18-12-13-24-27(18)3/h5-13H,4H2,1-3H3,(H,23,28)
InChIKeyOFPZWQYLWHUMEG-UHFFFAOYSA-N
XLogP3.25
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide (CID 146439701) is N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide is CCNC(=O)c1cccc2nc(-c3ccc(N(C)C(=O)c4ccnn4C)cc3)oc12.
What is the InChIKey of N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is OFPZWQYLWHUMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-23-20(28)16-6-5-7-17-19(16)30-21(25-17)14-8-10-15(11-9-14)26(2)22(29)18-12-13-24-27(18)3/h5-13H,4H2,1-3H3,(H,23,28).
What are the key properties of N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide?
N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[methyl-(2-methylpyrazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 146439701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).