(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one

C19H21FN4O2 — CID 92581702

IUPAC(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)n1cccn1
InChIInChI=1S/C19H21FN4O2/c1-13(24-8-2-7-21-24)11-18(25)23-9-5-14(6-10-23)19-16-4-3-15(20)12-17(16)26-22-19/h2-4,7-8,12-14H,5-6,9-11H2,1H3/t13-/m1/s1
InChIKeyJJJHSJNJAKTKAL-CYBMUJFWSA-N
MW356.40 g/mol
LogP3.52
Rot. Bonds4

About (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one

(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one (PubChem CID 92581702) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
PubChem CID92581702
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)n1cccn1
InChIInChI=1S/C19H21FN4O2/c1-13(24-8-2-7-21-24)11-18(25)23-9-5-14(6-10-23)19-16-4-3-15(20)12-17(16)26-22-19/h2-4,7-8,12-14H,5-6,9-11H2,1H3/t13-/m1/s1
InChIKeyJJJHSJNJAKTKAL-CYBMUJFWSA-N
XLogP3.52
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one with MolForge

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Related Compounds

5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 71708698
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
6-fluoro-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 163352050
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
CID 67070819
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
CID 175098735
1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea
CID 71574989
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
CID 155486410
1-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 46957140
1-(2-bromophenyl)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]thiourea
CID 71575169

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one (CID 92581702) is (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one is C[C@H](CC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)n1cccn1.
What is the InChIKey of (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
The InChIKey is JJJHSJNJAKTKAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-13(24-8-2-7-21-24)11-18(25)23-9-5-14(6-10-23)19-16-4-3-15(20)12-17(16)26-22-19/h2-4,7-8,12-14H,5-6,9-11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one?
(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one has a molecular weight of 356.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 92581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).