2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole

C14H12BrFN4O — CID 126947125

IUPAC2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(N3CCC(n4cc(Br)cn4)C3)oc2c1
InChIInChI=1S/C14H12BrFN4O/c15-9-6-17-20(7-9)11-3-4-19(8-11)14-18-12-2-1-10(16)5-13(12)21-14/h1-2,5-7,11H,3-4,8H2
InChIKeyNNBIESKJHMTWIL-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.38
Rot. Bonds2

About 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole

2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole (PubChem CID 126947125) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole
PubChem CID126947125
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(N3CCC(n4cc(Br)cn4)C3)oc2c1
InChIInChI=1S/C14H12BrFN4O/c15-9-6-17-20(7-9)11-3-4-19(8-11)14-18-12-2-1-10(16)5-13(12)21-14/h1-2,5-7,11H,3-4,8H2
InChIKeyNNBIESKJHMTWIL-UHFFFAOYSA-N
XLogP3.38
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126948518
6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazole
CID 163357218
5-fluoro-2-(3-pyrrolidin-1-ylazepan-1-yl)-1,3-benzoxazole
CID 133314279
1-[1-(6-fluoro-1,3-benzoxazol-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
CID 126899942
6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
CID 172901646
5-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 126947079
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-5-methylpyrimidine
CID 126947069
4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]thieno[3,2-d]pyrimidine
CID 126946921
3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 67388618
6-chloro-2-(3-morpholin-4-ylpyrrolidin-1-yl)-1,3-benzoxazole
CID 172901008
6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
CID 126934201

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole?
The IUPAC name of 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole (CID 126947125) is 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole is Fc1ccc2nc(N3CCC(n4cc(Br)cn4)C3)oc2c1.
What is the InChIKey of 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole?
The InChIKey is NNBIESKJHMTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c15-9-6-17-20(7-9)11-3-4-19(8-11)14-18-12-2-1-10(16)5-13(12)21-14/h1-2,5-7,11H,3-4,8H2.
What are the key properties of 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole?
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole has a molecular weight of 351.18 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6-fluoro-1,3-benzoxazole is sourced from PubChem (CID 126947125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).