ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate

C21H18N4O4 — CID 39015066

IUPACethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cc3noc4ccccc34)c2)n1
InChIInChI=1S/C21H18N4O4/c1-2-28-21(27)17-10-11-25(23-17)15-7-5-6-14(12-15)22-20(26)13-18-16-8-3-4-9-19(16)29-24-18/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyXDBLRSZFLYNCIW-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.37
Rot. Bonds6

About ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 39015066) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID39015066
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Nameethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cc3noc4ccccc34)c2)n1
InChIInChI=1S/C21H18N4O4/c1-2-28-21(27)17-10-11-25(23-17)15-7-5-6-14(12-15)22-20(26)13-18-16-8-3-4-9-19(16)29-24-18/h3-12H,2,13H2,1H3,(H,22,26)
InChIKeyXDBLRSZFLYNCIW-UHFFFAOYSA-N
XLogP3.37
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate (CID 39015066) is ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)Cc3noc4ccccc34)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is XDBLRSZFLYNCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-2-28-21(27)17-10-11-25(23-17)15-7-5-6-14(12-15)22-20(26)13-18-16-8-3-4-9-19(16)29-24-18/h3-12H,2,13H2,1H3,(H,22,26).
What are the key properties of ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 39015066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).