6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one

C20H19FN4O2 — CID 167842296

IUPAC6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H19FN4O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17/h3-9,11-12,22H,10H2,1-2H3,(H,23,26)
InChIKeyGEZVTJKLQVNXRV-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.61
Rot. Bonds5

About 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one

6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 167842296) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID167842296
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H19FN4O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17/h3-9,11-12,22H,10H2,1-2H3,(H,23,26)
InChIKeyGEZVTJKLQVNXRV-UHFFFAOYSA-N
XLogP3.61
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one (CID 167842296) is 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one is Cc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GEZVTJKLQVNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17/h3-9,11-12,22H,10H2,1-2H3,(H,23,26).
What are the key properties of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 366.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167842296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).