1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C21H14FN5O3 — CID 167973002

IUPAC1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc2[nH]c(=O)oc12)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C21H14FN5O3/c22-14-6-1-2-9-17(14)27-20(26-10-3-4-11-26)13(12-23-27)19(28)24-15-7-5-8-16-18(15)30-21(29)25-16/h1-12H,(H,24,28)(H,25,29)
InChIKeyVBTGFLPXIWRDPK-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.49
Rot. Bonds4

About 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 167973002) has the molecular formula C21H14FN5O3 and a molecular weight of 403.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID167973002
Molecular FormulaC21H14FN5O3
Molecular Weight403.37 g/mol
Exact Mass403.11
IUPAC Name1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc2[nH]c(=O)oc12)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C21H14FN5O3/c22-14-6-1-2-9-17(14)27-20(26-10-3-4-11-26)13(12-23-27)19(28)24-15-7-5-8-16-18(15)30-21(29)25-16/h1-12H,(H,24,28)(H,25,29)
InChIKeyVBTGFLPXIWRDPK-UHFFFAOYSA-N
XLogP3.49
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 167973002) is 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(Nc1cccc2[nH]c(=O)oc12)c1cnn(-c2ccccc2F)c1-n1cccc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is VBTGFLPXIWRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O3/c22-14-6-1-2-9-17(14)27-20(26-10-3-4-11-26)13(12-23-27)19(28)24-15-7-5-8-16-18(15)30-21(29)25-16/h1-12H,(H,24,28)(H,25,29).
What are the key properties of 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 403.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 167973002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).